(5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C31H34FN5O3S — CID 58117625

About (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117625) has the molecular formula C31H34FN5O3S and a molecular weight of 575.71 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58117625
• Molecular Formula: C31H34FN5O3S
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.24
• IUPAC Name: (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C31H34FN5O3S/c1-20-3-5-21(6-4-20)28(39)31(22-7-9-23(32)10-8-22)14-16-37(17-15-31)30-34-25-13-18-41(40)27(25)29(35-30)33-24-11-12-26(38)36(2)19-24/h3-10,24H,11-19H2,1-2H3,(H,33,34,35)/t24-,41?/m0/s1
• InChIKey: AEBXEIZNZKVKJJ-JDRJKRQWSA-N
• XLogP: 4.04
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117625) is (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is AEBXEIZNZKVKJJ-JDRJKRQWSA-N. The full InChI is InChI=1S/C31H34FN5O3S/c1-20-3-5-21(6-4-20)28(39)31(22-7-9-23(32)10-8-22)14-16-37(17-15-31)30-34-25-13-18-41(40)27(25)29(35-30)33-24-11-12-26(38)36(2)19-24/h3-10,24H,11-19H2,1-2H3,(H,33,34,35)/t24-,41?/m0/s1.

What are the key properties of (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

(5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 575.71 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(4-fluorophenyl)-4-(4-methylbenzoyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).