4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile

C24H23N7 — CID 129095865

IUPAC4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Cn2cncc2C)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H23N7/c1-16-10-20(14-31-15-26-13-18(31)3)11-17(2)23(16)29-22-8-9-27-24(30-22)28-21-6-4-19(12-25)5-7-21/h4-11,13,15H,14H2,1-3H3,(H2,27,28,29,30)
InChIKeyJAOALVMKQFVQAS-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.01
Rot. Bonds6

About 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 129095865) has the molecular formula C24H23N7 and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID129095865
Molecular FormulaC24H23N7
Molecular Weight409.50 g/mol
Exact Mass409.20
IUPAC Name4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Cn2cncc2C)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H23N7/c1-16-10-20(14-31-15-26-13-18(31)3)11-17(2)23(16)29-22-8-9-27-24(30-22)28-21-6-4-19(12-25)5-7-21/h4-11,13,15H,14H2,1-3H3,(H2,27,28,29,30)
InChIKeyJAOALVMKQFVQAS-UHFFFAOYSA-N
XLogP5.01
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2,6-dimethyl-4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095590
4-[[4-[4-(2,5-dihydropyrrol-1-ylmethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095876
4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095869
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 91586758
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 142903223
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile (CID 129095865) is 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(Cn2cncc2C)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is JAOALVMKQFVQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7/c1-16-10-20(14-31-15-26-13-18(31)3)11-17(2)23(16)29-22-8-9-27-24(30-22)28-21-6-4-19(12-25)5-7-21/h4-11,13,15H,14H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 409.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 129095865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).