Found 1 result

Search term: CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccncc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 6-Ethyl-5-{(3R)-3-[3-methoxy-5-(4-pyridinyl)phenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine | C22H23N5O

6-Ethyl-5-{(3R)-3-[3-methoxy-5-(4-pyridinyl)phenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine

  • Molecular FormulaC22H23N5O
  • Average mass373.451 Da
  • Monoisotopic mass373.190247 Da
  • ChemSpider ID35033315

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, 6-ethyl-5-[(3R)-3-[3-methoxy-5-(4-pyridinyl)phenyl]-1-butyn-1-yl]- [ACD/Index Name]
6-Ethyl-5-{(3R)-3-[3-methoxy-5-(4-pyridinyl)phenyl]-1-butin-1-yl}-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Ethyl-5-{(3R)-3-[3-methoxy-5-(4-pyridinyl)phenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-Éthyl-5-{(3R)-3-[3-méthoxy-5-(4-pyridinyl)phényl]-1-butyn-1-yl}-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-Ethyl-5-{(3r)-3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine
06U
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4483572/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.6±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 13.30
ACD/KOC (pH 5.5): 98.46
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 193.81
ACD/KOC (pH 7.4): 1434.42
Polar Surface Area: 100 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 297.5±5.0 cm3

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