3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

C27H32N8O4 — CID 118143269

About 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 118143269) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 118143269
• Molecular Formula: C27H32N8O4
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.25
• IUPAC Name: 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
• SMILES: COc1ccc(NC2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)C2)cc1
• InChI: InChI=1S/C27H32N8O4/c1-38-22-10-8-19(9-11-22)29-21-3-2-12-35(17-21)27-31-25(23(24(28)36)32-33-27)30-20-6-4-18(5-7-20)26(37)34-13-15-39-16-14-34/h4-11,21,29H,2-3,12-17H2,1H3,(H2,28,36)(H,30,31,33)
• InChIKey: GZVUCBOIGOTWEI-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (CID 118143269) is 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is COc1ccc(NC2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)C2)cc1.

What is the InChIKey of 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?

The InChIKey is GZVUCBOIGOTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-38-22-10-8-19(9-11-22)29-21-3-2-12-35(17-21)27-31-25(23(24(28)36)32-33-27)30-20-6-4-18(5-7-20)26(37)34-13-15-39-16-14-34/h4-11,21,29H,2-3,12-17H2,1H3,(H2,28,36)(H,30,31,33).

What are the key properties of 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?

3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118143269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).