3-methyl-1-{6-phenylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-5-amine

• ChemBase ID: 233801
• Molecular Formular: C16H13N5S
• Molecular Mass: 307.37292
• Monoisotopic Mass: 307.08916644
• SMILES: n1(c2c3c(sc(c3)c3ccccc3)ncn2)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1ncnc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C16H13N5S/c1-10-7-14(17)21(20-10)15-12-8-13(11-5-3-2-4-6-11)22-16(12)19-9-18-15/h2-9H,17H2,1H3
• InChIKey: BORSGVAYIISWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{6-phenylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-{6-phenylthieno[2,3-d]pyrimidin-4-yl}pyrazol-3-amine
• Synonyms: 3-methyl-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD03470467
• PubChem SID: 164289711
• PubChem CID: 2395141

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0007224
• LogD (pH = 7.4): 3.009058
• Log P: 3.009165
• Molar Refractivity: 88.1557 cm^3
• Polarizability: 34.327847 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.641

Product Information

• Purity: 95%