3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide

C27H37N7O3 — CID 156892617

About 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide

3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide (PubChem CID 156892617) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide.

Molecular Properties

• Compound Name: 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide
• PubChem CID: 156892617
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C(N)=C(NN)C(N)=O)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C27H37N7O3/c1-27(2,3)18-11-13-20(14-12-18)34(26(37)21(28)22(33-30)24(29)35)23(17-8-7-15-31-16-17)25(36)32-19-9-5-4-6-10-19/h7-8,11-16,19,23,33H,4-6,9-10,28,30H2,1-3H3,(H2,29,35)(H,32,36)
• InChIKey: GPCFYAWSWOYKTE-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide?

The IUPAC name of 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide (CID 156892617) is 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide.

What is the SMILES notation for 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide?

The canonical SMILES for 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide is CC(C)(C)c1ccc(N(C(=O)C(N)=C(NN)C(N)=O)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.

What is the InChIKey of 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide?

The InChIKey is GPCFYAWSWOYKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-27(2,3)18-11-13-20(14-12-18)34(26(37)21(28)22(33-30)24(29)35)23(17-8-7-15-31-16-17)25(36)32-19-9-5-4-6-10-19/h7-8,11-16,19,23,33H,4-6,9-10,28,30H2,1-3H3,(H2,29,35)(H,32,36).

What are the key properties of 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide?

3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide has a molecular weight of 507.64 g/mol, XLogP of 2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide is sourced from PubChem (CID 156892617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).