2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide hydrochloride

• ChemBase ID: 312964
• Molecular Formular: C19H24ClN9O
• Molecular Mass: 429.90656
• Monoisotopic Mass: 429.17923411
• SMILES: n1c(nc(c(c1)C(=O)N)Nc1cc(ccc1)n1nccn1)N[C@@H]1CCCC[C@@H]1N.Cl
• Canonical SMILES: N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)n1nccn1)C(=O)N.Cl
• InChI: InChI=1S/C19H23N9O.ClH/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H/t15-,16+;/m0./s1
• InChIKey: RMNLLPXCNDZJMJ-IDVLALEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide hydrochloride
• IUPAC Traditional name: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide hydrochloride
• Synonyms: PRT062607 (P505-15, PRT2607, BIIB057) HCl

Database IDs

• CAS Number: 1370261-97-4,1370261-96-3(freebase)

CALCULATED PROPERTIES

• Acid pKa: 13.289889
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.7100594
• LogD (pH = 7.4): -0.7729299
• Log P: 1.6941
• Molar Refractivity: 122.383 cm^3
• Polarizability: 41.289402 Å^3
• Polar Surface Area: 149.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Syk

Product Information

• Salt Data: HCl