4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide

C22H26N8O — CID 20785858

IUPAC4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2CCCC2)n1
InChIInChI=1S/C22H26N8O/c23-17-7-3-4-8-18(17)27-19(31)15-11-9-14(10-12-15)13-25-21-28-20(24)29-22(30-21)26-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13,23H2,(H,27,31)(H4,24,25,26,28,29,30)
InChIKeySKZIIQNJKUDXEX-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.25
Rot. Bonds7

About 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide

4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 20785858) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID20785858
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2CCCC2)n1
InChIInChI=1S/C22H26N8O/c23-17-7-3-4-8-18(17)27-19(31)15-11-9-14(10-12-15)13-25-21-28-20(24)29-22(30-21)26-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13,23H2,(H,27,31)(H4,24,25,26,28,29,30)
InChIKeySKZIIQNJKUDXEX-UHFFFAOYSA-N
XLogP3.25
TPSA143.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide 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 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (CID 20785858) is 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2CCCC2)n1.
What is the InChIKey of 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is SKZIIQNJKUDXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c23-17-7-3-4-8-18(17)27-19(31)15-11-9-14(10-12-15)13-25-21-28-20(24)29-22(30-21)26-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13,23H2,(H,27,31)(H4,24,25,26,28,29,30).
What are the key properties of 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 418.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 20785858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).