pyrazolo[4',3':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 11-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-8,11-dihydro-10-methyl-8-phenyl-

ChemSpider ID: 3733741
Molecular Formula: C₃₀H₂₃FN₆O₃
Average mass: 534.540405 Da
Monoisotopic mass: 534.18158 Da
Systematic name

11-(3,4-Dimethoxyphenyl)-2-(4-fluorophenyl)-10-methyl-8-phenyl-8,11-dihydropyrazolo[4',3':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
SMILES and InChIs

SMILES:

Fc1ccc(cc1)c2nn3c(n2)c6c(nc3)Oc4c(c(nn4c5ccccc5)C)C6c7ccc(OC)c(OC)c7 Copied

Std. InChI:

InChI=1S/C30H23FN6O3/c1-17-24-25(19-11-14-22(38-2)23(15-19)39-3)26-28-33-27(18-9-12-20(31)13-10-18)35-36(28)16-32-29(26)40-30(24)37(34-17)21-7-5-4-6-8-21/h4-16,25H,1-3H3 Copied

Std. InChIKey:

XVMLXDNIYDWVIF-UHFFFAOYSA-N Copied
Cite this record
CSID:3733741, http://www.chemspider.com/Chemical-Structure.3733741.html (accessed 02:32, Jun 20, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  5.203 Vitas-M STK270877

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	5.061	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	5.06	ACD/LogD (pH 7.4):	5.06
ACD/BCF (pH 5.5):	4135.67	ACD/BCF (pH 7.4):	4135.68
ACD/KOC (pH 5.5):	13499.49	ACD/KOC (pH 7.4):	13499.50
#H bond acceptors:	9	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	88.59 Å²
Index of Refraction:	1.71	Molar Refractivity:	146.576 cm³
Molar Volume:	375.296 cm³	Polarizability:	58.107 10^-24cm³
Surface Tension:	52.7719993591309 dyne/cm	Density:	1.424 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.68
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.52
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Kinases	EGFr, epidermal growth factor receptor	1m17	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.07
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.02
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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pyrazolo[4',3':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 11-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-8,11-dihydro-10-methyl-8-phenyl-

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pyrazolo[4',3':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 11-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-8,11-dihydro-10-methyl-8-phenyl-

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