6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C25H23ClFN5O3S — CID 23551702

IUPAC6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(-c4ccc(F)cc4)c3n2)CC1
InChIInChI=1S/C25H23ClFN5O3S/c1-36(34,35)31-12-10-18(11-13-31)29-25-28-15-16-14-21(20-4-2-3-5-22(20)26)24(33)32(23(16)30-25)19-8-6-17(27)7-9-19/h2-9,14-15,18H,10-13H2,1H3,(H,28,29,30)
InChIKeyHWUZJUXHPNOSRC-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.08
Rot. Bonds5

About 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 23551702) has the molecular formula C25H23ClFN5O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID23551702
Molecular FormulaC25H23ClFN5O3S
Molecular Weight528.01 g/mol
Exact Mass527.12
IUPAC Name6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(-c4ccc(F)cc4)c3n2)CC1
InChIInChI=1S/C25H23ClFN5O3S/c1-36(34,35)31-12-10-18(11-13-31)29-25-28-15-16-14-21(20-4-2-3-5-22(20)26)24(33)32(23(16)30-25)19-8-6-17(27)7-9-19/h2-9,14-15,18H,10-13H2,1H3,(H,28,29,30)
InChIKeyHWUZJUXHPNOSRC-UHFFFAOYSA-N
XLogP4.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 23551702) is 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(-c4ccc(F)cc4)c3n2)CC1.
What is the InChIKey of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HWUZJUXHPNOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S/c1-36(34,35)31-12-10-18(11-13-31)29-25-28-15-16-14-21(20-4-2-3-5-22(20)26)24(33)32(23(16)30-25)19-8-6-17(27)7-9-19/h2-9,14-15,18H,10-13H2,1H3,(H,28,29,30).
What are the key properties of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 528.01 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 23551702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).