1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

C27H27ClFN7O2S — CID 70135033

About 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 70135033) has the molecular formula C27H27ClFN7O2S and a molecular weight of 568.08 g/mol. Its IUPAC name is 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
• PubChem CID: 70135033
• Molecular Formula: C27H27ClFN7O2S
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.16
• IUPAC Name: 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
• SMILES: Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cn4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
• InChI: InChI=1S/C27H27ClFN7O2S/c1-33-15-20(13-31-33)12-21-16-36(27(32-26(21)38)39-18-19-2-5-23(29)6-3-19)17-25(37)35-10-8-34(9-11-35)24-7-4-22(28)14-30-24/h2-7,13-16H,8-12,17-18H2,1H3
• InChIKey: PQVOIUWESGFSDU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 89.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?

The IUPAC name of 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 70135033) is 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.

What is the SMILES notation for 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?

The canonical SMILES for 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cn4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1.

What is the InChIKey of 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?

The InChIKey is PQVOIUWESGFSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O2S/c1-33-15-20(13-31-33)12-21-16-36(27(32-26(21)38)39-18-19-2-5-23(29)6-3-19)17-25(37)35-10-8-34(9-11-35)24-7-4-22(28)14-30-24/h2-7,13-16H,8-12,17-18H2,1H3.

What are the key properties of 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?

1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 568.08 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 70135033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).