3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

C19H16FN9 — CID 168728365

IUPAC3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)nc(-c2cn(Cc3ccn(C)n3)nn2)c1F
InChIInChI=1S/C19H16FN9/c1-11-12(8-21)4-3-5-14(11)17-16(20)18(24-19(22)23-17)15-10-29(27-25-15)9-13-6-7-28(2)26-13/h3-7,10H,9H2,1-2H3,(H2,22,23,24)
InChIKeyLYLCYDOSNSNAJG-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 168728365) has the molecular formula C19H16FN9 and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID168728365
Molecular FormulaC19H16FN9
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)nc(-c2cn(Cc3ccn(C)n3)nn2)c1F
InChIInChI=1S/C19H16FN9/c1-11-12(8-21)4-3-5-14(11)17-16(20)18(24-19(22)23-17)15-10-29(27-25-15)9-13-6-7-28(2)26-13/h3-7,10H,9H2,1-2H3,(H2,22,23,24)
InChIKeyLYLCYDOSNSNAJG-UHFFFAOYSA-N
XLogP2.09
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[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-(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
2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile
CID 178075165
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-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349396
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-amino-5-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 168728365) is 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)nc(-c2cn(Cc3ccn(C)n3)nn2)c1F.
What is the InChIKey of 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
The InChIKey is LYLCYDOSNSNAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN9/c1-11-12(8-21)4-3-5-14(11)17-16(20)18(24-19(22)23-17)15-10-29(27-25-15)9-13-6-7-28(2)26-13/h3-7,10H,9H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 389.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 168728365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).