3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile

C25H22N8O — CID 175484096

IUPAC3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)c2cn[nH]c2n1
InChIInChI=1S/C25H22N8O/c1-15-16(11-26)6-4-8-18(15)21-10-19(20-12-27-31-24(20)29-21)22-14-33(32-30-22)13-17-7-5-9-23(28-17)25(2,3)34/h4-10,12,14,34H,13H2,1-3H3,(H,27,29,31)
InChIKeyDYPXFDUVDRGGLJ-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.73
Rot. Bonds5

About 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile

3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile (PubChem CID 175484096) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile
PubChem CID175484096
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)c2cn[nH]c2n1
InChIInChI=1S/C25H22N8O/c1-15-16(11-26)6-4-8-18(15)21-10-19(20-12-27-31-24(20)29-21)22-14-33(32-30-22)13-17-7-5-9-23(28-17)25(2,3)34/h4-10,12,14,34H,13H2,1-3H3,(H,27,29,31)
InChIKeyDYPXFDUVDRGGLJ-UHFFFAOYSA-N
XLogP3.73
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
CID 168728258
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile
CID 164855119
2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 164855158
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 155736527
3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135241619
2-[6-[[4-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 172812826
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135272694
3-[4-amino-6-[1-[[3-(ethoxymethoxy)-6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728242
2-[6-[[4-(6-amino-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 164855162
2-[6-[[4-(2-amino-6-methylthieno[3,2-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 164855146

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile (CID 175484096) is 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)c2cn[nH]c2n1.
What is the InChIKey of 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile?
The InChIKey is DYPXFDUVDRGGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-15-16(11-26)6-4-8-18(15)21-10-19(20-12-27-31-24(20)29-21)22-14-33(32-30-22)13-17-7-5-9-23(28-17)25(2,3)34/h4-10,12,14,34H,13H2,1-3H3,(H,27,29,31).
What are the key properties of 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile?
3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile has a molecular weight of 450.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-pyrazolo[5,4-b]pyridin-6-yl]-2-methylbenzonitrile is sourced from PubChem (CID 175484096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).