1-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}-4-methylpiperidine

• ChemBase ID: 234293
• Molecular Formular: C17H18ClN3S2
• Molecular Mass: 363.92792
• Monoisotopic Mass: 363.06306727
• SMILES: c12c(nc(nc2Cl)CN2CCC(CC2)C)scc1c1sccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nc(Cl)c2c(n1)scc2c1cccs1
• InChI: InChI=1S/C17H18ClN3S2/c1-11-4-6-21(7-5-11)9-14-19-16(18)15-12(10-23-17(15)20-14)13-3-2-8-22-13/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: NKMFSOJSFYRWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}-4-methylpiperidine
• IUPAC Traditional name: 1-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}-4-methylpiperidine
• Synonyms: 4-chloro-2-[(4-methylpiperidin-1-yl)methyl]-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660717
• PubChem SID: 164290203
• PubChem CID: 3772180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3404336
• LogD (pH = 7.4): 4.900857
• Log P: 4.915704
• Molar Refractivity: 98.6512 cm^3
• Polarizability: 39.304607 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.914

Product Information

• Purity: 95%