3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile

C22H18F2N8O — CID 168728258

IUPAC3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(-c4cccc(C#N)c4F)nc(N)c3F)nn2)n1
InChIInChI=1S/C22H18F2N8O/c1-22(2,33)16-8-4-6-13(27-16)10-32-11-15(30-31-32)19-18(24)20(26)29-21(28-19)14-7-3-5-12(9-25)17(14)23/h3-8,11,33H,10H2,1-2H3,(H2,26,28,29)
InChIKeyANFANLNSGYKRGE-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile

3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 168728258) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID168728258
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(-c4cccc(C#N)c4F)nc(N)c3F)nn2)n1
InChIInChI=1S/C22H18F2N8O/c1-22(2,33)16-8-4-6-13(27-16)10-32-11-15(30-31-32)19-18(24)20(26)29-21(28-19)14-7-3-5-12(9-25)17(14)23/h3-8,11,33H,10H2,1-2H3,(H2,26,28,29)
InChIKeyANFANLNSGYKRGE-UHFFFAOYSA-N
XLogP2.80
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
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
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-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 170175502
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
CID 170174620
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-[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
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
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-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 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) is 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile is CC(C)(O)c1cccc(Cn2cc(-c3nc(-c4cccc(C#N)c4F)nc(N)c3F)nn2)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is ANFANLNSGYKRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-22(2,33)16-8-4-6-13(27-16)10-32-11-15(30-31-32)19-18(24)20(26)29-21(28-19)14-7-3-5-12(9-25)17(14)23/h3-8,11,33H,10H2,1-2H3,(H2,26,28,29).
What are the key properties of 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile?
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 448.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168728258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).