6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one

C21H16ClFN4O3S — CID 135382597

IUPAC6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2ccc(F)cc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C21H16ClFN4O3S/c1-27-19-12(8-17(20(27)28)16-7-6-13(23)9-18(16)22)11-24-21(26-19)25-14-4-3-5-15(10-14)31(2,29)30/h3-11H,1-2H3,(H,24,25,26)
InChIKeyZOLPTXOZGBDIDY-UHFFFAOYSA-N
MW458.90 g/mol
LogP3.94
Rot. Bonds4

About 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 135382597) has the molecular formula C21H16ClFN4O3S and a molecular weight of 458.90 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID135382597
Molecular FormulaC21H16ClFN4O3S
Molecular Weight458.90 g/mol
Exact Mass458.06
IUPAC Name6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2ccc(F)cc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C21H16ClFN4O3S/c1-27-19-12(8-17(20(27)28)16-7-6-13(23)9-18(16)22)11-24-21(26-19)25-14-4-3-5-15(10-14)31(2,29)30/h3-11H,1-2H3,(H,24,25,26)
InChIKeyZOLPTXOZGBDIDY-UHFFFAOYSA-N
XLogP3.94
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 135382597) is 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2ccc(F)cc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZOLPTXOZGBDIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3S/c1-27-19-12(8-17(20(27)28)16-7-6-13(23)9-18(16)22)11-24-21(26-19)25-14-4-3-5-15(10-14)31(2,29)30/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 458.90 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 135382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).