N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

• ChemBase ID: 4886
• Molecular Formular: C19H19Cl2N5OS
• Molecular Mass: 436.35806
• Monoisotopic Mass: 435.06873661
• SMILES: O=C(c1sc(cc1)c1ccnc(n1)NC)N[C@H](CN)Cc1ccc(Cl)cc1Cl
• Canonical SMILES: NC[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC
• InChI: InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
• InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• Synonyms: N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

Database IDs

• PubChem SID: 160968318; 99443706
• PubChem CID: 16043304

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.78913355
• LogD (pH = 7.4): 2.0844393
• Log P: 3.702286
• Molar Refractivity: 114.8726 cm^3
• Polarizability: 44.389603 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.170972

ALOGPS 2.1

• Log P: 4.14
• LOG S: -5.53
• Solubility (Water): 1.29e-03 g/l

DETAILS

DrugBank - DB07235

Drug information: experimental