4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile

C22H26N8O — CID 22109268

IUPAC4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26N8O/c1-15-19(16(2)30-22(25-15)26-21(24)27-30)7-8-20(31)29-11-9-28(10-12-29)14-18-5-3-17(13-23)4-6-18/h3-6H,7-12,14H2,1-2H3,(H2,24,27)
InChIKeyIWNNYSWSOUWDDX-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.47
Rot. Bonds5

About 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 22109268) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID22109268
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26N8O/c1-15-19(16(2)30-22(25-15)26-21(24)27-30)7-8-20(31)29-11-9-28(10-12-29)14-18-5-3-17(13-23)4-6-18/h3-6H,7-12,14H2,1-2H3,(H2,24,27)
InChIKeyIWNNYSWSOUWDDX-UHFFFAOYSA-N
XLogP1.47
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9032613
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 24550756
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 31328450
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 20863627
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55479794
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
CID 18108146
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 17415772

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile (CID 22109268) is 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile is Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is IWNNYSWSOUWDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-15-19(16(2)30-22(25-15)26-21(24)27-30)7-8-20(31)29-11-9-28(10-12-29)14-18-5-3-17(13-23)4-6-18/h3-6H,7-12,14H2,1-2H3,(H2,24,27).
What are the key properties of 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 418.51 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22109268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).