3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

C20H18FN9 — CID 168728230

IUPAC3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cc(C)n(C)n3)nn2)n1
InChIInChI=1S/C20H18FN9/c1-11-7-14(27-29(11)3)9-30-10-16(26-28-30)18-17(21)19(23)25-20(24-18)15-6-4-5-13(8-22)12(15)2/h4-7,10H,9H2,1-3H3,(H2,23,24,25)
InChIKeyQTGJEMVCAKXBCW-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.39
Rot. Bonds4

About 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 168728230) has the molecular formula C20H18FN9 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID168728230
Molecular FormulaC20H18FN9
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cc(C)n(C)n3)nn2)n1
InChIInChI=1S/C20H18FN9/c1-11-7-14(27-29(11)3)9-30-10-16(26-28-30)18-17(21)19(23)25-20(24-18)15-6-4-5-13(8-22)12(15)2/h4-7,10H,9H2,1-3H3,(H2,23,24,25)
InChIKeyQTGJEMVCAKXBCW-UHFFFAOYSA-N
XLogP2.39
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile 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

3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 162349444
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728338
3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
3-[4-amino-5-fluoro-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728301
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365
3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 170175502
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
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
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
CID 170174620
3-[4-amino-5-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 170174638

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (CID 168728230) is 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cc(C)n(C)n3)nn2)n1.
What is the InChIKey of 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is QTGJEMVCAKXBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN9/c1-11-7-14(27-29(11)3)9-30-10-16(26-28-30)18-17(21)19(23)25-20(24-18)15-6-4-5-13(8-22)12(15)2/h4-7,10H,9H2,1-3H3,(H2,23,24,25).
What are the key properties of 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 403.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 168728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).