3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C23H27N7O — CID 121312625

IUPAC3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)c(C)c4)CC3)n2)c1
InChIInChI=1S/C23H27N7O/c1-16-7-8-20(13-17(16)2)29-9-11-30(12-10-29)23-26-15-25-22(28-23)27-19-6-4-5-18(14-19)21(31)24-3/h4-8,13-15H,9-12H2,1-3H3,(H,24,31)(H,25,26,27,28)
InChIKeyLGAYURMSDWAZEW-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.92
Rot. Bonds5

About 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312625) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312625
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)c(C)c4)CC3)n2)c1
InChIInChI=1S/C23H27N7O/c1-16-7-8-20(13-17(16)2)29-9-11-30(12-10-29)23-26-15-25-22(28-23)27-19-6-4-5-18(14-19)21(31)24-3/h4-8,13-15H,9-12H2,1-3H3,(H,24,31)(H,25,26,27,28)
InChIKeyLGAYURMSDWAZEW-UHFFFAOYSA-N
XLogP2.92
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-methyl-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)benzamide
CID 16116849
4-methyl-3-(4-(methyl(2-phenylpropyl)amino)-6-((S)-pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821851
4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46849926
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
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46850607
N-Ethyl-4-[[[4-(7-fluoro-3,4-dihydro-2(1H)-isoquinolinyl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide
CID 70218785
N-ethyl-4-[[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(3-methylphenyl)benzamide
CID 70218786
N-[2-methyl-5-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 152011470
[4-[[4-(Methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]-phenyl-methanone
CID 57394870
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 71813143
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-ethylbenzamide
CID 71813144

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312625) is 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)c(C)c4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is LGAYURMSDWAZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-16-7-8-20(13-17(16)2)29-9-11-30(12-10-29)23-26-15-25-22(28-23)27-19-6-4-5-18(14-19)21(31)24-3/h4-8,13-15H,9-12H2,1-3H3,(H,24,31)(H,25,26,27,28).
What are the key properties of 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 417.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).