Found 1 result

Search term: COc1ccc(Nc2nc(nc3scnc23)N2CC[C@@H](C2)NC(=O)c2ccc(cc2)C(O)=O)cc1OC (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 4-{[(3S)-1-{7-[(3,4-Dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}-3-pyrrolidinyl]carbamoyl}benzoic acid | C25H24N6O5S

4-{[(3S)-1-{7-[(3,4-Dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}-3-pyrrolidinyl]carbamoyl}benzoic acid

  • Molecular FormulaC25H24N6O5S
  • Average mass520.560 Da
  • Monoisotopic mass520.152893 Da
  • ChemSpider ID35033476

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(3S)-1-{7-[(3,4-Dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}-3-pyrrolidinyl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(3S)-1-{7-[(3,4-Dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}-3-pyrrolidinyl]carbamoyl}benzoic acid [ACD/IUPAC Name]
4-{[(3s)-1-{7-[(3,4-Dimethoxyphenyl)amino][1,3]thiazolo[5,4-D]pyrimidin-5-Yl}pyrrolidin-3-Yl]carbamoyl}benzoic Acid
Acide 4-{[(3S)-1-{7-[(3,4-diméthoxyphényl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}-3-pyrrolidinyl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(3S)-1-[7-[(3,4-dimethoxyphenyl)amino]thiazolo[5,4-d]pyrimidin-5-yl]-3-pyrrolidinyl]amino]carbonyl]- [ACD/Index Name]
0VF

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 136.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.77
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 88.1±5.0 dyne/cm
Molar Volume: 346.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement