{[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile

• ChemBase ID: 4718
• Molecular Formular: C19H12Cl2N6S
• Molecular Mass: 427.30978
• Monoisotopic Mass: 426.02212077
• SMILES: c1(c2n(nc1)c(cc(n2)c1c(c(ccc1)Cl)Cl)NCc1ccncc1)SC#N
• Canonical SMILES: N#CSc1cnn2c1nc(cc2NCc1ccncc1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
• InChIKey: AHPKUZJCNHGFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile
• IUPAC Traditional name: {[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile
• Synonyms: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine

Database IDs

• PubChem SID: 160968150; 99443536
• PubChem CID: 44629555

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.150697
• LogD (pH = 7.4): 4.2587857
• Log P: 4.2604074
• Molar Refractivity: 123.9156 cm^3
• Polarizability: 43.554504 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.6
• LOG S: -4.75
• Solubility (Water): 7.60e-03 g/l

DETAILS

DrugBank - DB07065

Drug information: experimental