3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C31H43N7O2S — CID 143110739

About 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 143110739) has the molecular formula C31H43N7O2S and a molecular weight of 577.80 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• PubChem CID: 143110739
• Molecular Formula: C31H43N7O2S
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.32
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• SMILES: COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2cnc(C(C)C)n2C2CC2)c1
• InChI: InChI=1S/C31H43N7O2S/c1-18(2)29-34-16-27(38(29)22-11-12-22)23(32)17-37(33)26-13-20(10-9-19(26)3)30(39)35-24-14-21(31(4,5)6)15-25(36-41-8)28(24)40-7/h9-10,13-18,22,36H,11-12,32-33H2,1-8H3,(H,35,39)/b23-17-
• InChIKey: IQBLSUWOFKAODE-QJOMJCCJSA-N
• XLogP: 6.54
• TPSA: 123.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 143110739) is 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2cnc(C(C)C)n2C2CC2)c1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The InChIKey is IQBLSUWOFKAODE-QJOMJCCJSA-N. The full InChI is InChI=1S/C31H43N7O2S/c1-18(2)29-34-16-27(38(29)22-11-12-22)23(32)17-37(33)26-13-20(10-9-19(26)3)30(39)35-24-14-21(31(4,5)6)15-25(36-41-8)28(24)40-7/h9-10,13-18,22,36H,11-12,32-33H2,1-8H3,(H,35,39)/b23-17-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 577.80 g/mol, XLogP of 6.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143110739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).