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

C24H30FN5O3S — CID 58117548

About (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-hydroxypiperidin-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-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117548) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-hydroxypiperidin-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-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58117548
• Molecular Formula: C24H30FN5O3S
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.21
• IUPAC Name: (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)c1
• InChI: InChI=1S/C24H30FN5O3S/c1-15-11-16(13-17(25)12-15)24(32)6-8-30(9-7-24)23-27-19-5-10-34(33)21(19)22(28-23)26-18-3-4-20(31)29(2)14-18/h11-13,18,32H,3-10,14H2,1-2H3,(H,26,27,28)/t18-,34?/m0/s1
• InChIKey: WHLGNZBMSHJZQQ-HHVMLXBWSA-N
• XLogP: 2.11
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-hydroxypiperidin-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-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117548) is (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)c1.

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

The InChIKey is WHLGNZBMSHJZQQ-HHVMLXBWSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-15-11-16(13-17(25)12-15)24(32)6-8-30(9-7-24)23-27-19-5-10-34(33)21(19)22(28-23)26-18-3-4-20(31)29(2)14-18/h11-13,18,32H,3-10,14H2,1-2H3,(H,26,27,28)/t18-,34?/m0/s1.

What are the key properties of (5S)-5-[[2-[4-(3-fluoro-5-methylphenyl)-4-hydroxypiperidin-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-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 487.60 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 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-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).