4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

C40H36Br2N14 — CID 71454313

IUPAC4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(N3CCN(c4nc(Nc5ccc(C#N)cc5)nc(Nc5c(Br)cc(C)cc5Br)n4)CC3)n2)c(C)c1
InChIInChI=1S/C40H36Br2N14/c1-23-17-25(3)33(26(4)18-23)47-37-49-35(45-29-9-5-27(21-43)6-10-29)51-39(53-37)55-13-15-56(16-14-55)40-52-36(46-30-11-7-28(22-44)8-12-30)50-38(54-40)48-34-31(41)19-24(2)20-32(34)42/h5-12,17-20H,13-16H2,1-4H3,(H2,45,47,49,51,53)(H2,46,48,50,52,54)
InChIKeyMDDYERTYLJGHKR-UHFFFAOYSA-N
MW872.63 g/mol
LogP8.86
Rot. Bonds10

About 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71454313) has the molecular formula C40H36Br2N14 and a molecular weight of 872.63 g/mol. Its IUPAC name is 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71454313
Molecular FormulaC40H36Br2N14
Molecular Weight872.63 g/mol
Exact Mass870.16
IUPAC Name4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(N3CCN(c4nc(Nc5ccc(C#N)cc5)nc(Nc5c(Br)cc(C)cc5Br)n4)CC3)n2)c(C)c1
InChIInChI=1S/C40H36Br2N14/c1-23-17-25(3)33(26(4)18-23)47-37-49-35(45-29-9-5-27(21-43)6-10-29)51-39(53-37)55-13-15-56(16-14-55)40-52-36(46-30-11-7-28(22-44)8-12-30)50-38(54-40)48-34-31(41)19-24(2)20-32(34)42/h5-12,17-20H,13-16H2,1-4H3,(H2,45,47,49,51,53)(H2,46,48,50,52,54)
InChIKeyMDDYERTYLJGHKR-UHFFFAOYSA-N
XLogP8.86
TPSA179.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.63
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505532
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71736124
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71597023
4-methyl-6-thiomorpholin-4-yl-N-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-amine
CID 10496614
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
2-N,4-N-bis(3,5-dimethylphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584592
2-N-(3,5-dimethylphenyl)-4-N-phenyl-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
CID 24877203
6-chloro-2-N-(2,6-dibromo-4-methylphenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 118715065
4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914293
4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505520
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71454313) is 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(N3CCN(c4nc(Nc5ccc(C#N)cc5)nc(Nc5c(Br)cc(C)cc5Br)n4)CC3)n2)c(C)c1.
What is the InChIKey of 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is MDDYERTYLJGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Br2N14/c1-23-17-25(3)33(26(4)18-23)47-37-49-35(45-29-9-5-27(21-43)6-10-29)51-39(53-37)55-13-15-56(16-14-55)40-52-36(46-30-11-7-28(22-44)8-12-30)50-38(54-40)48-34-31(41)19-24(2)20-32(34)42/h5-12,17-20H,13-16H2,1-4H3,(H2,45,47,49,51,53)(H2,46,48,50,52,54).
What are the key properties of 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 872.63 g/mol, XLogP of 8.86, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71454313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).