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

C30H34FN5O2S — CID 58117884

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

(5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 58117884) has the molecular formula C30H34FN5O2S and a molecular weight of 547.70 g/mol. Its IUPAC name is (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• PubChem CID: 58117884
• Molecular Formula: C30H34FN5O2S
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.24
• IUPAC Name: (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• SMILES: Cc1ccc(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(Cc6ccc(F)cc6)C5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C30H34FN5O2S/c1-20-2-6-22(7-3-20)23-12-15-35(16-13-23)30-33-26-14-17-39(38)28(26)29(34-30)32-25-10-11-27(37)36(19-25)18-21-4-8-24(31)9-5-21/h2-9,23,25H,10-19H2,1H3,(H,32,33,34)/t25-,39?/m0/s1
• InChIKey: VDWZKQPYYUDOHC-RICUCXMXSA-N
• XLogP: 4.57
• 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	547.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 58117884) is (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

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

The canonical SMILES for (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is Cc1ccc(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(Cc6ccc(F)cc6)C5)n3)S(=O)CC4)CC2)cc1.

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

The InChIKey is VDWZKQPYYUDOHC-RICUCXMXSA-N. The full InChI is InChI=1S/C30H34FN5O2S/c1-20-2-6-22(7-3-20)23-12-15-35(16-13-23)30-33-26-14-17-39(38)28(26)29(34-30)32-25-10-11-27(37)36(19-25)18-21-4-8-24(31)9-5-21/h2-9,23,25H,10-19H2,1H3,(H,32,33,34)/t25-,39?/m0/s1.

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

(5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 547.70 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 58117884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).