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

C23H27F2N5O3S — CID 25268503

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

(5S)-5-[[2-[4-(3,5-difluorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 25268503) has the molecular formula C23H27F2N5O3S and a molecular weight of 491.56 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 25268503
• Molecular Formula: C23H27F2N5O3S
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.18
• IUPAC Name: (5S)-5-[[2-[4-(3,5-difluorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C23H27F2N5O3S/c1-29-13-17(2-3-19(29)31)26-21-20-18(4-9-34(20)33)27-22(28-21)30-7-5-23(32,6-8-30)14-10-15(24)12-16(25)11-14/h10-12,17,32H,2-9,13H2,1H3,(H,26,27,28)/t17-,34?/m0/s1
• InChIKey: PLDYOIAMDYFOAY-PJEDDKAUSA-N
• XLogP: 1.94
• 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	491.56
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 25268503) is (5S)-5-[[2-[4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc3c2S(=O)CC3)CCC1=O.

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

The InChIKey is PLDYOIAMDYFOAY-PJEDDKAUSA-N. The full InChI is InChI=1S/C23H27F2N5O3S/c1-29-13-17(2-3-19(29)31)26-21-20-18(4-9-34(20)33)27-22(28-21)30-7-5-23(32,6-8-30)14-10-15(24)12-16(25)11-14/h10-12,17,32H,2-9,13H2,1H3,(H,26,27,28)/t17-,34?/m0/s1.

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

(5S)-5-[[2-[4-(3,5-difluorophenyl)-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 491.56 g/mol, XLogP of 1.94, 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-(3,5-difluorophenyl)-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 25268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).