4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid

C24H21N5O5S — CID 89270255

IUPAC4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(S(=O)O)cc3)ncc2c1=O
InChIInChI=1S/C24H21N5O5S/c1-34-28-23(31)20-13-29(17-8-5-14-3-2-4-15(14)11-17)22-19(21(20)30)12-25-24(27-22)26-16-6-9-18(10-7-16)35(32)33/h5-13H,2-4H2,1H3,(H,28,31)(H,32,33)(H,25,26,27)
InChIKeyFMOGURCYRJAQOW-UHFFFAOYSA-N
MW491.53 g/mol
LogP2.88
Rot. Bonds6

About 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid

4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid (PubChem CID 89270255) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid
PubChem CID89270255
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(S(=O)O)cc3)ncc2c1=O
InChIInChI=1S/C24H21N5O5S/c1-34-28-23(31)20-13-29(17-8-5-14-3-2-4-15(14)11-17)22-19(21(20)30)12-25-24(27-22)26-16-6-9-18(10-7-16)35(32)33/h5-13H,2-4H2,1H3,(H,28,31)(H,32,33)(H,25,26,27)
InChIKeyFMOGURCYRJAQOW-UHFFFAOYSA-N
XLogP2.88
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86620190
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724160
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
CID 25222985
2-[4-[2-(4-acetylpiperazin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724000
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59723987
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[3-(methanesulfonamido)-3-oxopropyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724136
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-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[4-(2-hydroxyethyl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724164
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
8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 141171388
8-(2,3-dihydro-1H-inden-5-yl)-N-(2-methoxyethyl)-5-oxo-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-5-oxo-2-[4-(2-pyrrolidin-1-ylethyl)anilino]-N-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 159204162
ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 69099129

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid?
The IUPAC name of 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid (CID 89270255) is 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid?
The canonical SMILES for 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(S(=O)O)cc3)ncc2c1=O.
What is the InChIKey of 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid?
The InChIKey is FMOGURCYRJAQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-34-28-23(31)20-13-29(17-8-5-14-3-2-4-15(14)11-17)22-19(21(20)30)12-25-24(27-22)26-16-6-9-18(10-7-16)35(32)33/h5-13H,2-4H2,1H3,(H,28,31)(H,32,33)(H,25,26,27).
What are the key properties of 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid?
4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid has a molecular weight of 491.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid is sourced from PubChem (CID 89270255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).