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

C26H40N8O2 — CID 23729163

IUPAC3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
InChIInChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
InChIKeyJOQUGDNCAGUKRL-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.14
Rot. Bonds10

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

3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 23729163) has the molecular formula C26H40N8O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID23729163
Molecular FormulaC26H40N8O2
Molecular Weight496.66 g/mol
Exact Mass496.33
IUPAC Name3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
InChIInChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
InChIKeyJOQUGDNCAGUKRL-UHFFFAOYSA-N
XLogP4.14
TPSA139.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 23729163) is 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1.
What is the InChIKey of 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is JOQUGDNCAGUKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33).
What are the key properties of 3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[4-[[3-(aminomethyl)cyclohexyl]methylamino]-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 496.66 g/mol, XLogP of 4.14, 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-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 23729163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).