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

IUPAC1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cn4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=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
InChIKeyPQVOIUWESGFSDU-UHFFFAOYSA-N
MW568.08 g/mol
LogP3.40
Rot. Bonds8

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 Name1-[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 CID70135033
Molecular FormulaC27H27ClFN7O2S
Molecular Weight568.08 g/mol
Exact Mass567.16
IUPAC Name1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cn4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=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
InChIKeyPQVOIUWESGFSDU-UHFFFAOYSA-N
XLogP3.40
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.08
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).