8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid

C27H28N6O5S — CID 69231055

IUPAC8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCc1ccc(-n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc(C5CCN(S(N)(=O)=O)CC5)cc4)nc32)cc1
InChIInChI=1S/C27H28N6O5S/c1-2-17-3-9-21(10-4-17)33-16-23(26(35)36)24(34)22-15-29-27(31-25(22)33)30-20-7-5-18(6-8-20)19-11-13-32(14-12-19)39(28,37)38/h3-10,15-16,19H,2,11-14H2,1H3,(H,35,36)(H2,28,37,38)(H,29,30,31)
InChIKeyASQLNRQYRJKZHN-UHFFFAOYSA-N
MW548.63 g/mol
LogP3.17
Rot. Bonds7

About 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid

8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69231055) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID69231055
Molecular FormulaC27H28N6O5S
Molecular Weight548.63 g/mol
Exact Mass548.18
IUPAC Name8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCc1ccc(-n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc(C5CCN(S(N)(=O)=O)CC5)cc4)nc32)cc1
InChIInChI=1S/C27H28N6O5S/c1-2-17-3-9-21(10-4-17)33-16-23(26(35)36)24(34)22-15-29-27(31-25(22)33)30-20-7-5-18(6-8-20)19-11-13-32(14-12-19)39(28,37)38/h3-10,15-16,19H,2,11-14H2,1H3,(H,35,36)(H2,28,37,38)(H,29,30,31)
InChIKeyASQLNRQYRJKZHN-UHFFFAOYSA-N
XLogP3.17
TPSA160.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-(4-ethylphenyl)-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 71096353
2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69231676
8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69228914
8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724165
8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69228918
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 24784165
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69182393
7-amino-2-(4-cyclohexylanilino)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 159115013
2-[4-[2-(azetidin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;2-[4-[2-(azetidin-1-yl)ethyl]anilino]-8-(4-ethylphenyl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[3-(2-methoxyethoxy)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 158491197
7-amino-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302920
ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 69099129
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724020

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 69231055) is 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid is CCc1ccc(-n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc(C5CCN(S(N)(=O)=O)CC5)cc4)nc32)cc1.
What is the InChIKey of 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ASQLNRQYRJKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-2-17-3-9-21(10-4-17)33-16-23(26(35)36)24(34)22-15-29-27(31-25(22)33)30-20-7-5-18(6-8-20)19-11-13-32(14-12-19)39(28,37)38/h3-10,15-16,19H,2,11-14H2,1H3,(H,35,36)(H2,28,37,38)(H,29,30,31).
What are the key properties of 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 548.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)-5-oxo-2-[4-(1-sulfamoylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69231055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).