4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid

C23H17N5O5S — CID 53252704

IUPAC4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIInChI=1S/C23H17N5O5S/c1-28-20-15(12-25-23(27-20)26-16-4-7-18-14(10-16)8-9-24-18)11-19(21(28)29)34(32,33)17-5-2-13(3-6-17)22(30)31/h2-12,24H,1H3,(H,30,31)(H,25,26,27)
InChIKeyLELLRLLLTNANMW-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.08
Rot. Bonds5

About 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid

4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid (PubChem CID 53252704) has the molecular formula C23H17N5O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid
PubChem CID53252704
Molecular FormulaC23H17N5O5S
Molecular Weight475.49 g/mol
Exact Mass475.10
IUPAC Name4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIInChI=1S/C23H17N5O5S/c1-28-20-15(12-25-23(27-20)26-16-4-7-18-14(10-16)8-9-24-18)11-19(21(28)29)34(32,33)17-5-2-13(3-6-17)22(30)31/h2-12,24H,1H3,(H,30,31)(H,25,26,27)
InChIKeyLELLRLLLTNANMW-UHFFFAOYSA-N
XLogP3.08
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

2-(1H-indol-5-ylamino)-8-methyl-6-(4-methylphenyl)sulfonylpyrido[2,3-d]pyrimidin-7-one
CID 53252567
6-(benzenesulfonyl)-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53252570
6-(4-hydroxyphenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53252703
6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53253241
2-((1H-indol-5-yl)amino)-6-((2,4-difluorophenyl)sulfonyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 67240318
6-(2,4-difluorophenyl)sulfonyl-8-ethyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 127038642
6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-propylpyrido[2,3-d]pyrimidin-7-one
CID 127038643
6-(2,4-difluorophenyl)sulfonyl-8-methyl-2-[(2-methyl-1H-indol-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 127042195
2-(1H-indol-4-ylamino)-8-methyl-6-(4-methylphenyl)sulfonylpyrido[2,3-d]pyrimidin-7-one
CID 53253243
4-[1H-indol-6-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 68289386
5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
CID 127038300
methyl 2-[6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetate
CID 127038644

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid (CID 53252704) is 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid is Cn1c(=O)c(S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21.
What is the InChIKey of 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid?
The InChIKey is LELLRLLLTNANMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O5S/c1-28-20-15(12-25-23(27-20)26-16-4-7-18-14(10-16)8-9-24-18)11-19(21(28)29)34(32,33)17-5-2-13(3-6-17)22(30)31/h2-12,24H,1H3,(H,30,31)(H,25,26,27).
What are the key properties of 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid?
4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid has a molecular weight of 475.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-5-ylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]sulfonylbenzoic acid is sourced from PubChem (CID 53252704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).