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

C30H31N7O4 — CID 24937622

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24937622) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 24937622
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCNC(=O)C4)cc3)ncc2c1=O
• InChI: InChI=1S/C30H31N7O4/c1-41-35-29(40)25-17-37(23-10-7-20-3-2-4-21(20)15-23)28-24(27(25)39)16-32-30(34-28)33-22-8-5-19(6-9-22)11-13-36-14-12-31-26(38)18-36/h5-10,15-17H,2-4,11-14,18H2,1H3,(H,31,38)(H,35,40)(H,32,33,34)
• InChIKey: BXLHQIPDVVBUIY-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 24937622) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCNC(=O)C4)cc3)ncc2c1=O.

What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BXLHQIPDVVBUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-41-35-29(40)25-17-37(23-10-7-20-3-2-4-21(20)15-23)28-24(27(25)39)16-32-30(34-28)33-22-8-5-19(6-9-22)11-13-36-14-12-31-26(38)18-36/h5-10,15-17H,2-4,11-14,18H2,1H3,(H,31,38)(H,35,40)(H,32,33,34).

What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 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-5-oxo-2-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24937622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).