8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C27H27N5O5S — CID 24937621

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(C)(=O)=O)cc3)ncc2c1=O
InChIInChI=1S/C27H27N5O5S/c1-37-31-26(34)23-16-32(21-11-8-18-4-3-5-19(18)14-21)25-22(24(23)33)15-28-27(30-25)29-20-9-6-17(7-10-20)12-13-38(2,35)36/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyTYNWYGDYOPXFIN-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.89
Rot. Bonds8

About 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24937621) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24937621
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(C)(=O)=O)cc3)ncc2c1=O
InChIInChI=1S/C27H27N5O5S/c1-37-31-26(34)23-16-32(21-11-8-18-4-3-5-19(18)14-21)25-22(24(23)33)15-28-27(30-25)29-20-9-6-17(7-10-20)12-13-38(2,35)36/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyTYNWYGDYOPXFIN-UHFFFAOYSA-N
XLogP2.89
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24937621) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(C)(=O)=O)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TYNWYGDYOPXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-37-31-26(34)23-16-32(21-11-8-18-4-3-5-19(18)14-21)25-22(24(23)33)15-28-27(30-25)29-20-9-6-17(7-10-20)12-13-38(2,35)36/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,31,34)(H,28,29,30).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24937621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).