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

C25H32FN5O3S — CID 58117581

About (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117581) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58117581
• Molecular Formula: C25H32FN5O3S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: COC1(c2cc(C)cc(F)c2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C25H32FN5O3S/c1-16-12-17(14-18(26)13-16)25(34-3)7-9-31(10-8-25)24-28-20-6-11-35(33)22(20)23(29-24)27-19-4-5-21(32)30(2)15-19/h12-14,19H,4-11,15H2,1-3H3,(H,27,28,29)/t19-,35?/m0/s1
• InChIKey: FOCZWUILVLWGAG-WUTYVCDSSA-N
• XLogP: 2.76
• 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	501.63
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117581) is (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is COC1(c2cc(C)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-fluoro-5-methylphenyl)-4-methoxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is FOCZWUILVLWGAG-WUTYVCDSSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-16-12-17(14-18(26)13-16)25(34-3)7-9-31(10-8-25)24-28-20-6-11-35(33)22(20)23(29-24)27-19-4-5-21(32)30(2)15-19/h12-14,19H,4-11,15H2,1-3H3,(H,27,28,29)/t19-,35?/m0/s1.

What are the key properties of (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 501.63 g/mol, XLogP of 2.76, 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-fluoro-5-methylphenyl)-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 58117581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).