1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine

• ChemBase ID: 165312
• Molecular Formular: C26H32N8
• Molecular Mass: 456.58588
• Monoisotopic Mass: 456.27499306
• SMILES: c1(cnn(c1c1ccc(cc1)C)C)c1nn(c2c1c(ncn2)N1C[C@H](CC1)N1CCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1n(C)ncc1c1nn(c2c1c(ncn2)N1CC[C@@H](C1)N1CCCCC1)C
• InChI: InChI=1S/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/m0/s1
• InChIKey: WDWIMDKOXZZYHH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine
• IUPAC Traditional name: 1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine
• Synonyms: PF-04981517; CYP3cide; PF-4981517

Database IDs

• CAS Number: 1390637-82-7
• PubChem SID: 162259445
• PubChem CID: 71315139

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45707047
• LogD (pH = 7.4): 2.0950913
• Log P: 3.925233
• Molar Refractivity: 159.0983 cm^3
• Polarizability: 54.030704 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 80-86°C

Safety Information

• Storage Condition: Refrigerator

Pharmacology Properties

• Target: P450

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - C989050

CYP3cide is a potent and selective time dependent inactivator of Cytochrome P450 3A4 (CYP3A4). CYP3A4 is an important enzymes involved in the metabolism of xenobiotics in the human body and constitutes to about a quarter of all CYPs in the human body. CYP