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

C29H32N6O4 — CID 59724165

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

8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724165) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 59724165
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(OC5CCN(C)CC5)cc4)nc32)cc1
• InChI: InChI=1S/C29H32N6O4/c1-4-19-5-9-21(10-6-19)35-18-25(28(37)33-38-3)26(36)24-17-30-29(32-27(24)35)31-20-7-11-22(12-8-20)39-23-13-15-34(2)16-14-23/h5-12,17-18,23H,4,13-16H2,1-3H3,(H,33,37)(H,30,31,32)
• InChIKey: JCAVXVMZUUKIGI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.85
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-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724165) is 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCc1ccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(OC5CCN(C)CC5)cc4)nc32)cc1.

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

The InChIKey is JCAVXVMZUUKIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-4-19-5-9-21(10-6-19)35-18-25(28(37)33-38-3)26(36)24-17-30-29(32-27(24)35)31-20-7-11-22(12-8-20)39-23-13-15-34(2)16-14-23/h5-12,17-18,23H,4,13-16H2,1-3H3,(H,33,37)(H,30,31,32).

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

8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).