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

C26H35N9O3 — CID 58613314

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

2,2-dimethylpropyl 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 58613314) has the molecular formula C26H35N9O3 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2,2-dimethylpropyl 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: 2,2-dimethylpropyl 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: 58613314
• Molecular Formula: C26H35N9O3
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.29
• IUPAC Name: 2,2-dimethylpropyl 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: CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)nc3N)ccn2)CC1
• InChI: InChI=1S/C26H35N9O3/c1-18(36)33-12-5-13-34(15-14-33)22-16-21(10-11-28-22)35-23(27)31-24(32-35)29-19-6-8-20(9-7-19)30-25(37)38-17-26(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3,(H,30,37)(H3,27,29,31,32)
• InChIKey: JICAOGTXOLVKAA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 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 2,2-dimethylpropyl 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 58613314) is 2,2-dimethylpropyl 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 2,2-dimethylpropyl 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 2,2-dimethylpropyl 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 CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)nc3N)ccn2)CC1.

What is the InChIKey of 2,2-dimethylpropyl 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 JICAOGTXOLVKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O3/c1-18(36)33-12-5-13-34(15-14-33)22-16-21(10-11-28-22)35-23(27)31-24(32-35)29-19-6-8-20(9-7-19)30-25(37)38-17-26(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3,(H,30,37)(H3,27,29,31,32).

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

2,2-dimethylpropyl 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 521.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 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 58613314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).