4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C28H21ClN6O3S — CID 155648320

IUPAC4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5ncnc(Nc6ccc(Cl)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C28H21ClN6O3S/c1-17-3-9-21(10-4-17)39(37,38)35-12-11-22-24(15-34(2)28(36)25(22)35)18-13-23-26(30-14-18)31-16-32-27(23)33-20-7-5-19(29)6-8-20/h3-16H,1-2H3,(H,30,31,32,33)
InChIKeyVPMSEMMDXGYAFZ-UHFFFAOYSA-N
MW557.04 g/mol
LogP5.29
Rot. Bonds5

About 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 155648320) has the molecular formula C28H21ClN6O3S and a molecular weight of 557.04 g/mol. Its IUPAC name is 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID155648320
Molecular FormulaC28H21ClN6O3S
Molecular Weight557.04 g/mol
Exact Mass556.11
IUPAC Name4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5ncnc(Nc6ccc(Cl)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C28H21ClN6O3S/c1-17-3-9-21(10-4-17)39(37,38)35-12-11-22-24(15-34(2)28(36)25(22)35)18-13-23-26(30-14-18)31-16-32-27(23)33-20-7-5-19(29)6-8-20/h3-16H,1-2H3,(H,30,31,32,33)
InChIKeyVPMSEMMDXGYAFZ-UHFFFAOYSA-N
XLogP5.29
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.04
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 155648320) is 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5ncnc(Nc6ccc(Cl)cc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is VPMSEMMDXGYAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O3S/c1-17-3-9-21(10-4-17)39(37,38)35-12-11-22-24(15-34(2)28(36)25(22)35)18-13-23-26(30-14-18)31-16-32-27(23)33-20-7-5-19(29)6-8-20/h3-16H,1-2H3,(H,30,31,32,33).
What are the key properties of 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 557.04 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloroanilino)pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155648320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).