3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

C18H14FN9 — CID 168728338

IUPAC3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3ccn[nH]3)nn2)n1
InChIInChI=1S/C18H14FN9/c1-10-11(7-20)3-2-4-13(10)18-23-16(15(19)17(21)24-18)14-9-28(27-26-14)8-12-5-6-22-25-12/h2-6,9H,8H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyWNKJBVOKCJDARA-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.07
Rot. Bonds4

About 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 168728338) has the molecular formula C18H14FN9 and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID168728338
Molecular FormulaC18H14FN9
Molecular Weight375.37 g/mol
Exact Mass375.14
IUPAC Name3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3ccn[nH]3)nn2)n1
InChIInChI=1S/C18H14FN9/c1-10-11(7-20)3-2-4-13(10)18-23-16(15(19)17(21)24-18)14-9-28(27-26-14)8-12-5-6-22-25-12/h2-6,9H,8H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyWNKJBVOKCJDARA-UHFFFAOYSA-N
XLogP2.07
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
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-(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-[[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
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
3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 170174638
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-[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-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035508
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
CID 170174620

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 168728338) is 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3ccn[nH]3)nn2)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is WNKJBVOKCJDARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN9/c1-10-11(7-20)3-2-4-13(10)18-23-16(15(19)17(21)24-18)14-9-28(27-26-14)8-12-5-6-22-25-12/h2-6,9H,8H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 375.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 168728338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).