3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile

C26H22N10 — CID 46179078

IUPAC3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ncc3nnn(Cc4cccc(-c5ncc(N6CCNCC6)cn5)c4)c3n2)c1
InChIInChI=1S/C26H22N10/c27-13-18-3-1-6-21(11-18)25-31-16-23-26(32-25)36(34-33-23)17-19-4-2-5-20(12-19)24-29-14-22(15-30-24)35-9-7-28-8-10-35/h1-6,11-12,14-16,28H,7-10,17H2
InChIKeyLDSHNFFCZGMROP-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.67
Rot. Bonds5

About 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile

3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile (PubChem CID 46179078) has the molecular formula C26H22N10 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile
PubChem CID46179078
Molecular FormulaC26H22N10
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ncc3nnn(Cc4cccc(-c5ncc(N6CCNCC6)cn5)c4)c3n2)c1
InChIInChI=1S/C26H22N10/c27-13-18-3-1-6-21(11-18)25-31-16-23-26(32-25)36(34-33-23)17-19-4-2-5-20(12-19)24-29-14-22(15-30-24)35-9-7-28-8-10-35/h1-6,11-12,14-16,28H,7-10,17H2
InChIKeyLDSHNFFCZGMROP-UHFFFAOYSA-N
XLogP2.67
TPSA121.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile (CID 46179078) is 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile is N#Cc1cccc(-c2ncc3nnn(Cc4cccc(-c5ncc(N6CCNCC6)cn5)c4)c3n2)c1.
What is the InChIKey of 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is LDSHNFFCZGMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N10/c27-13-18-3-1-6-21(11-18)25-31-16-23-26(32-25)36(34-33-23)17-19-4-2-5-20(12-19)24-29-14-22(15-30-24)35-9-7-28-8-10-35/h1-6,11-12,14-16,28H,7-10,17H2.
What are the key properties of 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile?
3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 474.53 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 46179078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).