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

C31H41N9O2 — CID 118143169

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

5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 118143169) has the molecular formula C31H41N9O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 118143169
• Molecular Formula: C31H41N9O2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.34
• IUPAC Name: 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: COc1ccc(NC2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(C6CCCC6)CC5)cc4)n3)C2)cc1
• InChI: InChI=1S/C31H41N9O2/c1-42-27-14-10-22(11-15-27)33-24-5-4-16-40(21-24)31-35-30(28(29(32)41)36-37-31)34-23-8-12-26(13-9-23)39-19-17-38(18-20-39)25-6-2-3-7-25/h8-15,24-25,33H,2-7,16-21H2,1H3,(H2,32,41)(H,34,35,37)
• InChIKey: XZLABHSYCRVZCT-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 118143169) is 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is COc1ccc(NC2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(C6CCCC6)CC5)cc4)n3)C2)cc1.

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

The InChIKey is XZLABHSYCRVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O2/c1-42-27-14-10-22(11-15-27)33-24-5-4-16-40(21-24)31-35-30(28(29(32)41)36-37-31)34-23-8-12-26(13-9-23)39-19-17-38(18-20-39)25-6-2-3-7-25/h8-15,24-25,33H,2-7,16-21H2,1H3,(H2,32,41)(H,34,35,37).

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

5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-cyclopentylpiperazin-1-yl)anilino]-3-[3-(4-methoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118143169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).