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

C25H24N8O — CID 20785862

IUPAC4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C25H24N8O/c26-20-7-3-4-8-21(20)29-22(34)17-11-9-16(10-12-17)13-28-24-30-23(27)31-25(32-24)33-14-18-5-1-2-6-19(18)15-33/h1-12H,13-15,26H2,(H,29,34)(H3,27,28,30,31,32)
InChIKeyAVXOGOQOFUDWQN-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.42
Rot. Bonds6

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

4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 20785862) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID20785862
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C25H24N8O/c26-20-7-3-4-8-21(20)29-22(34)17-11-9-16(10-12-17)13-28-24-30-23(27)31-25(32-24)33-14-18-5-1-2-6-19(18)15-33/h1-12H,13-15,26H2,(H,29,34)(H3,27,28,30,31,32)
InChIKeyAVXOGOQOFUDWQN-UHFFFAOYSA-N
XLogP3.42
TPSA135.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 20785858
4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 20785861
N-(2-aminophenyl)-4-[[[4-amino-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 20785863
N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 20786090
4-[[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 22478773
N-(2-aminophenyl)-4-[[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 22478822
4-{[4-Amino-6-(2-indanyl-amino)-[1,3,5]-triazin-2-yl-amino]-methyl}-N-(2-amino-phenyl)-benzamide
CID 22478847
4-methyl-3-(4-(methyl(2-phenylpropyl)amino)-6-((S)-pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821851
(S)-N-benzyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821917
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46850270
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46850431
N-(2-aminophenyl)-4-[[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 44454598

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (CID 20785862) is 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is AVXOGOQOFUDWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c26-20-7-3-4-8-21(20)29-22(34)17-11-9-16(10-12-17)13-28-24-30-23(27)31-25(32-24)33-14-18-5-1-2-6-19(18)15-33/h1-12H,13-15,26H2,(H,29,34)(H3,27,28,30,31,32).
What are the key properties of 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 452.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-amino-6-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 20785862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).