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

C29H36N8O4 — CID 118143200

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

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 118143200) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 118143200
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CCCOc1ccc(N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)C2)cc1
• InChI: InChI=1S/C29H36N8O4/c1-2-16-41-24-11-9-21(10-12-24)31-23-4-3-13-37(19-23)29-33-27(25(26(30)38)34-35-29)32-22-7-5-20(6-8-22)28(39)36-14-17-40-18-15-36/h5-12,23,31H,2-4,13-19H2,1H3,(H2,30,38)(H,32,33,35)/t23-/m1/s1
• InChIKey: BOUUJWKNGFPSCR-HSZRJFAPSA-N
• XLogP: 3.06
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.06
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 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 118143200) is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CCCOc1ccc(N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)C2)cc1.

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

The InChIKey is BOUUJWKNGFPSCR-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-2-16-41-24-11-9-21(10-12-24)31-23-4-3-13-37(19-23)29-33-27(25(26(30)38)34-35-29)32-22-7-5-20(6-8-22)28(39)36-14-17-40-18-15-36/h5-12,23,31H,2-4,13-19H2,1H3,(H2,30,38)(H,32,33,35)/t23-/m1/s1.

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

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118143200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).