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

C29H32N6O5S — CID 24936338

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCNCCS(C)(=O)=O)cc3)ncc2c1=O
InChIInChI=1S/C29H32N6O5S/c1-40-34-28(37)25-18-35(23-11-8-20-4-3-5-21(20)16-23)27-24(26(25)36)17-31-29(33-27)32-22-9-6-19(7-10-22)12-13-30-14-15-41(2,38)39/h6-11,16-18,30H,3-5,12-15H2,1-2H3,(H,34,37)(H,31,32,33)
InChIKeyHRVDYXLBRPKAGZ-UHFFFAOYSA-N
MW576.68 g/mol
LogP2.48
Rot. Bonds11

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24936338) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]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-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24936338
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCNCCS(C)(=O)=O)cc3)ncc2c1=O
InChIInChI=1S/C29H32N6O5S/c1-40-34-28(37)25-18-35(23-11-8-20-4-3-5-21(20)16-23)27-24(26(25)36)17-31-29(33-27)32-22-9-6-19(7-10-22)12-13-30-14-15-41(2,38)39/h6-11,16-18,30H,3-5,12-15H2,1-2H3,(H,34,37)(H,31,32,33)
InChIKeyHRVDYXLBRPKAGZ-UHFFFAOYSA-N
XLogP2.48
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylsulfonylethylamino)ethyl]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-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24936338) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]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-(2-methylsulfonylethylamino)ethyl]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-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCNCCS(C)(=O)=O)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HRVDYXLBRPKAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-40-34-28(37)25-18-35(23-11-8-20-4-3-5-21(20)16-23)27-24(26(25)36)17-31-29(33-27)32-22-9-6-19(7-10-22)12-13-30-14-15-41(2,38)39/h6-11,16-18,30H,3-5,12-15H2,1-2H3,(H,34,37)(H,31,32,33).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-methylsulfonylethylamino)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24936338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).