8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C29H38N6O3 — CID 25218662

About 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25218662) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 25218662
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(C2CCC(C)(C)CC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C29H38N6O3/c1-29(2)13-9-22(10-14-29)35-18-24(27(37)33-38-4)25(36)23-17-30-28(32-26(23)35)31-21-7-5-19(6-8-21)20-11-15-34(3)16-12-20/h5-8,17-18,20,22H,9-16H2,1-4H3,(H,33,37)(H,30,31,32)
• InChIKey: BLPRVVANGCJDCH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25218662) is 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(C2CCC(C)(C)CC2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O.

What is the InChIKey of 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BLPRVVANGCJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-29(2)13-9-22(10-14-29)35-18-24(27(37)33-38-4)25(36)23-17-30-28(32-26(23)35)31-21-7-5-19(6-8-21)20-11-15-34(3)16-12-20/h5-8,17-18,20,22H,9-16H2,1-4H3,(H,33,37)(H,30,31,32).

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

8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4,4-dimethylcyclohexyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25218662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).