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

C31H34N6O4 — CID 59723987

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

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59723987) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]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-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 59723987
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(O)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C31H34N6O4/c1-41-35-30(40)27-19-37(24-10-7-21-3-2-4-22(21)17-24)29-26(28(27)39)18-32-31(34-29)33-23-8-5-20(6-9-23)11-14-36-15-12-25(38)13-16-36/h5-10,17-19,25,38H,2-4,11-16H2,1H3,(H,35,40)(H,32,33,34)
• InChIKey: NSXRWJYQZGOTNO-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 121.61 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	554.65
LogP ≤ 5	3.30
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)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]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-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 59723987) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]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-[2-(4-hydroxypiperidin-1-yl)ethyl]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-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCC(O)CC4)cc3)ncc2c1=O.

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

The InChIKey is NSXRWJYQZGOTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-41-35-30(40)27-19-37(24-10-7-21-3-2-4-22(21)17-24)29-26(28(27)39)18-32-31(34-29)33-23-8-5-20(6-9-23)11-14-36-15-12-25(38)13-16-36/h5-10,17-19,25,38H,2-4,11-16H2,1H3,(H,35,40)(H,32,33,34).

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

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.30, 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)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59723987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).