3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide

C33H47N7O2 — CID 176528782

About 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide (PubChem CID 176528782) has the molecular formula C33H47N7O2 and a molecular weight of 573.79 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
• PubChem CID: 176528782
• Molecular Formula: C33H47N7O2
• Molecular Weight: 573.79 g/mol
• Exact Mass: 573.38
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
• SMILES: COc1c(CN(C)CC(C)C)cc(NC(=O)c2ccc(C)c(N(N)/C=C(\N)C3=C=C(C)N(C)N=C3)c2)cc1C(C)(C)C
• InChI: InChI=1S/C33H47N7O2/c1-21(2)18-38(8)19-26-14-27(16-28(31(26)42-10)33(5,6)7)37-32(41)24-12-11-22(3)30(15-24)40(35)20-29(34)25-13-23(4)39(9)36-17-25/h11-12,14-17,20-21H,18-19,34-35H2,1-10H3,(H,37,41)/b29-20-
• InChIKey: AITXWTKINZKISZ-BRPDVVIDSA-N
• XLogP: 5.48
• TPSA: 112.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide (CID 176528782) is 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide is COc1c(CN(C)CC(C)C)cc(NC(=O)c2ccc(C)c(N(N)/C=C(\N)C3=C=C(C)N(C)N=C3)c2)cc1C(C)(C)C.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?

The InChIKey is AITXWTKINZKISZ-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H47N7O2/c1-21(2)18-38(8)19-26-14-27(16-28(31(26)42-10)33(5,6)7)37-32(41)24-12-11-22(3)30(15-24)40(35)20-29(34)25-13-23(4)39(9)36-17-25/h11-12,14-17,20-21H,18-19,34-35H2,1-10H3,(H,37,41)/b29-20-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide has a molecular weight of 573.79 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 176528782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).