(4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase ID: 176424
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1cnc2c(c1N(C1CN(CC[C@H]1C)C(=O)N1CCCC1)C)cc[nH]2
• Canonical SMILES: C[C@@H]1CCN(CC1N(c1ncnc2c1cc[nH]2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15?/m1/s1
• InChIKey: RONMOMUOZGIDET-AFYYWNPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC Traditional name: (4R)-N,4-dimethyl-1-(pyrrolidine-1-carbonyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• Synonyms: [(3R,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1-piperidinyl]-1-pyrrolidinylmethanone Hydrate; PF-956980 Hydrate

Database IDs

• PubChem SID: 164232334
• PubChem CID: 71751554

CALCULATED PROPERTIES

• Acid pKa: 13.562086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.319262
• LogD (pH = 7.4): 1.6223351
• Log P: 1.8141412
• Molar Refractivity: 98.4877 cm^3
• Polarizability: 37.20898 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P294050

PF-956980 is a FGF1 receptor antagonist; PDGF receptor modulator; Flt3 tyrosine kinase modulator; and VEGF antagonist. PF-956980 is used as immunosuppressive agent.