(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine

• ChemBase ID: 5206
• Molecular Formular: C25H34N6
• Molecular Mass: 418.57766
• Monoisotopic Mass: 418.28449512
• SMILES: c1(Cc2ccc(cc2)N2CCN(C)CC2)cc2cnc(nc2n1C1CCCCC1)CN
• Canonical SMILES: NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
• InChIKey: GCJSOJRPNOWSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
• IUPAC Traditional name: (7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
• Synonyms: 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

Database IDs

• PubChem SID: 160968636; 99444034
• PubChem CID: 46937081

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.726612
• LogD (pH = 7.4): 2.7415142
• Log P: 3.8870444
• Molar Refractivity: 127.9038 cm^3
• Polarizability: 49.22347 Å^3
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.04
• LOG S: -3.98
• Solubility (Water): 4.42e-02 g/l

DETAILS

DrugBank - DB07563

Drug information: experimental