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

C24H29F2N5O3S — CID 58117837

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

(5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117837) has the molecular formula C24H29F2N5O3S and a molecular weight of 505.59 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-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-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58117837
• Molecular Formula: C24H29F2N5O3S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.20
• IUPAC Name: (5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: COC1(c2cc(F)cc(F)c2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C24H29F2N5O3S/c1-30-14-18(3-4-20(30)32)27-22-21-19(5-10-35(21)33)28-23(29-22)31-8-6-24(34-2,7-9-31)15-11-16(25)13-17(26)12-15/h11-13,18H,3-10,14H2,1-2H3,(H,27,28,29)/t18-,35?/m0/s1
• InChIKey: ASVFNBUKGGFVGR-KGLKKXCDSA-N
• XLogP: 2.59
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-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-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117837) is (5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-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-(3,5-difluorophenyl)-4-methoxypiperidin-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-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is COC1(c2cc(F)cc(F)c2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.

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

The InChIKey is ASVFNBUKGGFVGR-KGLKKXCDSA-N. The full InChI is InChI=1S/C24H29F2N5O3S/c1-30-14-18(3-4-20(30)32)27-22-21-19(5-10-35(21)33)28-23(29-22)31-8-6-24(34-2,7-9-31)15-11-16(25)13-17(26)12-15/h11-13,18H,3-10,14H2,1-2H3,(H,27,28,29)/t18-,35?/m0/s1.

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

(5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 505.59 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(3,5-difluorophenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).