N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C26H33N9O3 — CID 90600467

About N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90600467) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• PubChem CID: 90600467
• Molecular Formula: C26H33N9O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• SMILES: CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1
• InChI: InChI=1S/C26H33N9O3/c1-26(2,3)25(38)33-20-6-4-18(5-7-20)23(36)28-10-11-29-24(37)19-8-12-34(13-9-19)21-14-22(31-16-30-21)35-17-27-15-32-35/h4-7,14-17,19H,8-13H2,1-3H3,(H,28,36)(H,29,37)(H,33,38)
• InChIKey: VHFFYTDHIKKXKL-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 147.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90600467) is N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1.

What is the InChIKey of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

The InChIKey is VHFFYTDHIKKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-26(2,3)25(38)33-20-6-4-18(5-7-20)23(36)28-10-11-29-24(37)19-8-12-34(13-9-19)21-14-22(31-16-30-21)35-17-27-15-32-35/h4-7,14-17,19H,8-13H2,1-3H3,(H,28,36)(H,29,37)(H,33,38).

What are the key properties of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90600467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).