6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile

C23H16ClN7 — CID 122191794

IUPAC6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
SMILESCc1cc2cc(C#N)ccc2c(C)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H16ClN7/c1-13-9-17-10-16(12-26)5-8-19(17)14(2)20(13)28-23-30-21(24)29-22(31-23)27-18-6-3-15(11-25)4-7-18/h3-10H,1-2H3,(H2,27,28,29,30,31)
InChIKeyFVZYCPZDVKADHC-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.53
Rot. Bonds4

About 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile

6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile (PubChem CID 122191794) has the molecular formula C23H16ClN7 and a molecular weight of 425.88 g/mol. Its IUPAC name is 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
PubChem CID122191794
Molecular FormulaC23H16ClN7
Molecular Weight425.88 g/mol
Exact Mass425.12
IUPAC Name6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
SMILESCc1cc2cc(C#N)ccc2c(C)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H16ClN7/c1-13-9-17-10-16(12-26)5-8-19(17)14(2)20(13)28-23-30-21(24)29-22(31-23)27-18-6-3-15(11-25)4-7-18/h3-10H,1-2H3,(H2,27,28,29,30,31)
InChIKeyFVZYCPZDVKADHC-UHFFFAOYSA-N
XLogP5.53
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile with MolForge

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Related Compounds

4-[[4-Amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486407
4,6-Dichloro-N-1-naphthalenyl-1,3,5-triazin-2-amine
CID 35300
6-({4-[(4-Cyanophenyl)amino]-1,3,5-Triazin-2-Yl}amino)-5,7-Dimethyl-2-Naphthonitrile
CID 91824285
4-[[4-Amino-6-[(2,4,6-trimethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486406
4-[[4-Chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505445
4-[[4-Amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505481
4-[[4-amino-6-(N,2,4,6-tetramethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505529
4-[[4-Chloro-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 89560481
4-[[4-Amino-6-[(2,6-dimethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486402
4-((3-Amino-5-((2,5-dimethylphenyl)methyl)1,3,5-triazin-2-yl)amino)benzenecarbonitrile
CID 486403
4-((3-Amino-5-((2,3,5,6-tetramethylphenyl)methyl)1,3,5-triazin-2-yl)amino)benzenecarbonitrile
CID 486405
6-[[4-(4-Cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-difluoro-naphthalene-2-carbonitrile
CID 122191795

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile?
The IUPAC name of 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile (CID 122191794) is 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile?
The canonical SMILES for 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile is Cc1cc2cc(C#N)ccc2c(C)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile?
The InChIKey is FVZYCPZDVKADHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7/c1-13-9-17-10-16(12-26)5-8-19(17)14(2)20(13)28-23-30-21(24)29-22(31-23)27-18-6-3-15(11-25)4-7-18/h3-10H,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile?
6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile has a molecular weight of 425.88 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile is sourced from PubChem (CID 122191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).