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

C31H33N7O4 — CID 25218654

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25218654) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 25218654
• Molecular Formula: C31H33N7O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.26
• IUPAC Name: 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)C(=O)C4)cc3)ncc2c1=O
• InChI: InChI=1S/C31H33N7O4/c1-36-14-15-37(19-27(36)39)13-12-20-6-9-23(10-7-20)33-31-32-17-25-28(40)26(30(41)35-42-2)18-38(29(25)34-31)24-11-8-21-4-3-5-22(21)16-24/h6-11,16-18H,3-5,12-15,19H2,1-2H3,(H,35,41)(H,32,33,34)
• InChIKey: QANNVIMWUIYCJL-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.62
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 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)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-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25218654) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)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-(4-methyl-3-oxopiperazin-1-yl)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-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)C(=O)C4)cc3)ncc2c1=O.

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

The InChIKey is QANNVIMWUIYCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-36-14-15-37(19-27(36)39)13-12-20-6-9-23(10-7-20)33-31-32-17-25-28(40)26(30(41)35-42-2)18-38(29(25)34-31)24-11-8-21-4-3-5-22(21)16-24/h6-11,16-18H,3-5,12-15,19H2,1-2H3,(H,35,41)(H,32,33,34).

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 2.62, 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-(4-methyl-3-oxopiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25218654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).