methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate

• ChemBase ID: 5329
• Molecular Formular: C21H24N8O3
• Molecular Mass: 436.46706
• Monoisotopic Mass: 436.19713667
• SMILES: COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)NCc1cnc2nc(N)nc(N)c2n1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N
• InChI: InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
• InChIKey: NYNAFINLHQEHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
• Synonyms: METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

Database IDs

• PubChem SID: 99444160; 160968758
• PubChem CID: 25243853

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865535
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.11012691
• LogD (pH = 7.4): 0.11166483
• Log P: 0.11168447
• Molar Refractivity: 121.6548 cm^3
• Polarizability: 44.263832 Å^3
• Polar Surface Area: 162.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.5
• LOG S: -3.41
• Solubility (Water): 1.69e-01 g/l

DETAILS

DrugBank - DB07689

Drug information: experimental