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

C28H28N6O6S — CID 59724136

About 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

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 (PubChem CID 59724136) has the molecular formula C28H28N6O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59724136
• Molecular Formula: C28H28N6O6S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.18
• IUPAC Name: 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
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCC(=O)NS(C)(=O)=O)cc3)ncc2c1=O
• InChI: InChI=1S/C28H28N6O6S/c1-40-32-27(37)23-16-34(21-12-9-18-4-3-5-19(18)14-21)26-22(25(23)36)15-29-28(31-26)30-20-10-6-17(7-11-20)8-13-24(35)33-41(2,38)39/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3,(H,32,37)(H,33,35)(H,29,30,31)
• InChIKey: CXNUPOAJBSUIEQ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 161.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCC(=O)NS(C)(=O)=O)cc3)ncc2c1=O.

What is the InChIKey of 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?

The InChIKey is CXNUPOAJBSUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S/c1-40-32-27(37)23-16-34(21-12-9-18-4-3-5-19(18)14-21)26-22(25(23)36)15-29-28(31-26)30-20-10-6-17(7-11-20)8-13-24(35)33-41(2,38)39/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3,(H,32,37)(H,33,35)(H,29,30,31).

What are the key properties of 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?

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 has a molecular weight of 576.64 g/mol, XLogP of 2.31, 9 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)-2-[4-[3-(methanesulfonamido)-3-oxopropyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).