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

C22H26ClFN6O2S — CID 58123401

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

(5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58123401) has the molecular formula C22H26ClFN6O2S and a molecular weight of 493.01 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58123401
• Molecular Formula: C22H26ClFN6O2S
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.15
• IUPAC Name: (5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C22H26ClFN6O2S/c1-28-13-14(2-5-19(28)31)25-21-20-18(6-11-33(20)32)26-22(27-21)30-9-7-29(8-10-30)15-3-4-16(23)17(24)12-15/h3-4,12,14H,2,5-11,13H2,1H3,(H,25,26,27)/t14-,33?/m0/s1
• InChIKey: VMZAHAQWMBWPMX-CXHKVZMHSA-N
• XLogP: 2.29
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58123401) is (5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-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-(4-chloro-3-fluorophenyl)piperazin-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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc3c2S(=O)CC3)CCC1=O.

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

The InChIKey is VMZAHAQWMBWPMX-CXHKVZMHSA-N. The full InChI is InChI=1S/C22H26ClFN6O2S/c1-28-13-14(2-5-19(28)31)25-21-20-18(6-11-33(20)32)26-22(27-21)30-9-7-29(8-10-30)15-3-4-16(23)17(24)12-15/h3-4,12,14H,2,5-11,13H2,1H3,(H,25,26,27)/t14-,33?/m0/s1.

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

(5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 493.01 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).