2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile

C27H29N7O — CID 118732256

IUPAC2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)c(Oc2cc(NC3CCN(Cc4ccccc4C#N)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C27H29N7O/c1-18-12-19(2)26(20(3)13-18)35-25-14-24(32-27-29-17-30-34(25)27)31-23-8-10-33(11-9-23)16-22-7-5-4-6-21(22)15-28/h4-7,12-14,17,23H,8-11,16H2,1-3H3,(H,29,30,31,32)
InChIKeyHJNSUNKOTFOWKN-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.79
Rot. Bonds6

About 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile

2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 118732256) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID118732256
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)c(Oc2cc(NC3CCN(Cc4ccccc4C#N)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C27H29N7O/c1-18-12-19(2)26(20(3)13-18)35-25-14-24(32-27-29-17-30-34(25)27)31-23-8-10-33(11-9-23)16-22-7-5-4-6-21(22)15-28/h4-7,12-14,17,23H,8-11,16H2,1-3H3,(H,29,30,31,32)
InChIKeyHJNSUNKOTFOWKN-UHFFFAOYSA-N
XLogP4.79
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732260
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732262
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732257
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732263
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 172901514
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[3-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 172892296
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134139054
1-[[2-[[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326361
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
N-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-2-cyclopropylpyrimidin-4-amine
CID 172893185
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile (CID 118732256) is 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile is Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccccc4C#N)CC3)nc3ncnn23)c(C)c1.
What is the InChIKey of 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is HJNSUNKOTFOWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-18-12-19(2)26(20(3)13-18)35-25-14-24(32-27-29-17-30-34(25)27)31-23-8-10-33(11-9-23)16-22-7-5-4-6-21(22)15-28/h4-7,12-14,17,23H,8-11,16H2,1-3H3,(H,29,30,31,32).
What are the key properties of 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 467.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 118732256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).