3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride

C23H26Cl2N6 — CID 159765585

IUPAC3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride
SMILESCc1cc(Nc2ncnc(-c3cccc(C#N)c3)n2)ccc1C1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C23H24N6.2ClH/c1-16-12-20(6-7-21(16)18-8-10-29(2)11-9-18)27-23-26-15-25-22(28-23)19-5-3-4-17(13-19)14-24;;/h3-7,12-13,15,18H,8-11H2,1-2H3,(H,25,26,27,28);2*1H
InChIKeyZHRIKSJOJSWVQB-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.12
Rot. Bonds4

About 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride

3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride (PubChem CID 159765585) has the molecular formula C23H26Cl2N6 and a molecular weight of 457.41 g/mol. Its IUPAC name is 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride
PubChem CID159765585
Molecular FormulaC23H26Cl2N6
Molecular Weight457.41 g/mol
Exact Mass456.16
IUPAC Name3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride
SMILESCc1cc(Nc2ncnc(-c3cccc(C#N)c3)n2)ccc1C1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C23H24N6.2ClH/c1-16-12-20(6-7-21(16)18-8-10-29(2)11-9-18)27-23-26-15-25-22(28-23)19-5-3-4-17(13-19)14-24;;/h3-7,12-13,15,18H,8-11H2,1-2H3,(H,25,26,27,28);2*1H
InChIKeyZHRIKSJOJSWVQB-UHFFFAOYSA-N
XLogP5.12
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride with MolForge

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Related Compounds

tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 118981314
2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052456
tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 131747056
N-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979697
8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458581
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
N-(5-amino-2-methylphenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834868
2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
CID 158215641
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458853
2-(1-methylazepan-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052584

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride?
The IUPAC name of 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride (CID 159765585) is 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride is Cc1cc(Nc2ncnc(-c3cccc(C#N)c3)n2)ccc1C1CCN(C)CC1.Cl.Cl.
What is the InChIKey of 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride?
The InChIKey is ZHRIKSJOJSWVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6.2ClH/c1-16-12-20(6-7-21(16)18-8-10-29(2)11-9-18)27-23-26-15-25-22(28-23)19-5-3-4-17(13-19)14-24;;/h3-7,12-13,15,18H,8-11H2,1-2H3,(H,25,26,27,28);2*1H.
What are the key properties of 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride?
3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride has a molecular weight of 457.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 159765585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).