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

C32H35N7O4 — CID 59724000

About 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

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 (PubChem CID 59724000) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59724000
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: 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
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C(C)=O)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C32H35N7O4/c1-21(40)38-16-14-37(15-17-38)13-12-22-6-9-25(10-7-22)34-32-33-19-27-29(41)28(31(42)36-43-2)20-39(30(27)35-32)26-11-8-23-4-3-5-24(23)18-26/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,36,42)(H,33,34,35)
• InChIKey: QSFCBFJNADLABL-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C(C)=O)CC4)cc3)ncc2c1=O.

What is the InChIKey of 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?

The InChIKey is QSFCBFJNADLABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-21(40)38-16-14-37(15-17-38)13-12-22-6-9-25(10-7-22)34-32-33-19-27-29(41)28(31(42)36-43-2)20-39(30(27)35-32)26-11-8-23-4-3-5-24(23)18-26/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,36,42)(H,33,34,35).

What are the key properties of 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?

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 has a molecular weight of 581.68 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59724000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).