butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C25H33N9O3 — CID 58613282

About butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58613282) has the molecular formula C25H33N9O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• PubChem CID: 58613282
• Molecular Formula: C25H33N9O3
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.27
• IUPAC Name: butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• SMILES: CCCCOC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1
• InChI: InChI=1S/C25H33N9O3/c1-3-4-16-37-25(36)29-20-8-6-19(7-9-20)28-24-30-23(26)34(31-24)21-10-11-27-22(17-21)33-13-5-12-32(14-15-33)18(2)35/h6-11,17H,3-5,12-16H2,1-2H3,(H,29,36)(H3,26,28,30,31)
• InChIKey: WNQHONLULHSVGG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The IUPAC name of butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58613282) is butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

What is the SMILES notation for butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The canonical SMILES for butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CCCCOC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1.

What is the InChIKey of butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The InChIKey is WNQHONLULHSVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O3/c1-3-4-16-37-25(36)29-20-8-6-19(7-9-20)28-24-30-23(26)34(31-24)21-10-11-27-22(17-21)33-13-5-12-32(14-15-33)18(2)35/h6-11,17H,3-5,12-16H2,1-2H3,(H,29,36)(H3,26,28,30,31).

What are the key properties of butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 507.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 58613282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).