N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

C22H25N7O — CID 53371945

IUPACN-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)cc4)CC3)n2)c1
InChIInChI=1S/C22H25N7O/c1-16-6-8-19(9-7-16)28-10-12-29(13-11-28)22-25-15-24-21(27-22)26-18-5-3-4-17(14-18)20(30)23-2/h3-9,14-15H,10-13H2,1-2H3,(H,23,30)(H,24,25,26,27)
InChIKeyFNVMRZDSIRYBBD-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.61
Rot. Bonds5

About N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 53371945) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID53371945
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC NameN-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)cc4)CC3)n2)c1
InChIInChI=1S/C22H25N7O/c1-16-6-8-19(9-7-16)28-10-12-29(13-11-28)22-25-15-24-21(27-22)26-18-5-3-4-17(14-18)20(30)23-2/h3-9,14-15H,10-13H2,1-2H3,(H,23,30)(H,24,25,26,27)
InChIKeyFNVMRZDSIRYBBD-UHFFFAOYSA-N
XLogP2.61
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 53371945) is N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)cc4)CC3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is FNVMRZDSIRYBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-16-6-8-19(9-7-16)28-10-12-29(13-11-28)22-25-15-24-21(27-22)26-18-5-3-4-17(14-18)20(30)23-2/h3-9,14-15H,10-13H2,1-2H3,(H,23,30)(H,24,25,26,27).
What are the key properties of N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 403.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[4-(4-methylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 53371945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).