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

C29H31ClFN5O2S — CID 58117810

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

5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one (PubChem CID 58117810) has the molecular formula C29H31ClFN5O2S and a molecular weight of 568.12 g/mol. Its IUPAC name is 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one
• PubChem CID: 58117810
• Molecular Formula: C29H31ClFN5O2S
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.19
• IUPAC Name: 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one
• SMILES: O=C1CCC(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C29H31ClFN5O2S/c30-22-5-3-20(4-6-22)21-11-14-35(15-12-21)29-33-25-13-16-39(38)27(25)28(34-29)32-24-9-10-26(37)36(18-24)17-19-1-7-23(31)8-2-19/h1-8,21,24H,9-18H2,(H,32,33,34)
• InChIKey: XEKUJUYXLIPDME-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one (CID 58117810) is 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one.

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

The canonical SMILES for 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one is O=C1CCC(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)CN1Cc1ccc(F)cc1.

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

The InChIKey is XEKUJUYXLIPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2S/c30-22-5-3-20(4-6-22)21-11-14-35(15-12-21)29-33-25-13-16-39(38)27(25)28(34-29)32-24-9-10-26(37)36(18-24)17-19-1-7-23(31)8-2-19/h1-8,21,24H,9-18H2,(H,32,33,34).

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

5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one has a molecular weight of 568.12 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-[(4-fluorophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 58117810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).