Found 1 result

Search term: CN(C)C[C@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2ccc(C)cc2Br)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | {(2-Bromo-4-methylphenyl)[6-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-pyrimidinyl]amino}acetonitrile | C24H27BrN6O2

{(2-Bromo-4-methylphenyl)[6-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-pyrimidinyl]amino}acetonitrile

  • Molecular FormulaC24H27BrN6O2
  • Average mass511.414 Da
  • Monoisotopic mass510.137878 Da
  • ChemSpider ID393436

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
{(2-Brom-4-methylphenyl)[6-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-pyrimidinyl]amino}acetonitril [German] [ACD/IUPAC Name]
{(2-Bromo-4-methylphenyl)[6-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-pyrimidinyl]amino}acetonitrile [ACD/IUPAC Name]
{(2-Bromo-4-méthylphényl)[6-({4-[(2S)-3-(diméthylamino)-2-hydroxypropoxy]phényl}amino)-4-pyrimidinyl]amino}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(2-bromo-4-methylphenyl)[6-[[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]amino]-4-pyrimidinyl]amino]- [ACD/Index Name]
MFQ

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

Density: 1.4±0.1 g/cm3
Boiling Point: 724.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 392.2±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 39.54
ACD/KOC (pH 7.4): 236.38
Polar Surface Area: 98 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 364.0±3.0 cm3

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