3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

C26H35N7O2 — CID 42640798

About 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 42640798) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 42640798
• Molecular Formula: C26H35N7O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.29
• IUPAC Name: 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
• InChI: InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)
• InChIKey: ZHYHFCBQJDBXHS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 113.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 42640798) is 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1.

What is the InChIKey of 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is ZHYHFCBQJDBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32).

What are the key properties of 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3,3-dimethylbutan-2-ylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 42640798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).