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

C26H42N8O2 — CID 42640797

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

3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 42640797) has the molecular formula C26H42N8O2 and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 42640797
• Molecular Formula: C26H42N8O2
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.34
• IUPAC Name: 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
• InChI: InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
• InChIKey: LIOSOHYHQPDMTM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 139.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 42640797) is 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

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

The canonical SMILES for 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1.

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

The InChIKey is LIOSOHYHQPDMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33).

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

3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 498.68 g/mol, XLogP of 4.24, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 42640797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).