7-[(propan-2-yl)amino]-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 5767
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(C#N)cnn12
• Canonical SMILES: CC(Nc1cc(N[C@@H]2CC[C@H](CC2)N)nc2n1ncc2C#N)C
• InChI: InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-
• InChIKey: FOESVLPZMGVWBM-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(propan-2-yl)amino]-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-(isopropylamino)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE

Database IDs

• PubChem SID: 99444611; 160969194
• PubChem CID: 24971313

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.288496
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8268505
• LogD (pH = 7.4): -1.5242848
• Log P: 1.2174268
• Molar Refractivity: 102.9582 cm^3
• Polarizability: 33.87312 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -3.48
• Solubility (Water): 1.03e-01 g/l

DETAILS

DrugBank - DB08140

Drug information: experimental