3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C23H15FN8O — CID 146307029

IUPAC3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(C(O)c4ccccc4F)nn3c2-c2ccncn2)c1
InChIInChI=1S/C23H15FN8O/c24-16-7-2-1-6-15(16)20(33)22-30-23-21(26)29-18(14-5-3-4-13(10-14)11-25)19(32(23)31-22)17-8-9-27-12-28-17/h1-10,12,20,33H,(H2,26,29)
InChIKeyJVTMATVAXBRJFK-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.92
Rot. Bonds4

About 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307029) has the molecular formula C23H15FN8O and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307029
Molecular FormulaC23H15FN8O
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(C(O)c4ccccc4F)nn3c2-c2ccncn2)c1
InChIInChI=1S/C23H15FN8O/c24-16-7-2-1-6-15(16)20(33)22-30-23-21(26)29-18(14-5-3-4-13(10-14)11-25)19(32(23)31-22)17-8-9-27-12-28-17/h1-10,12,20,33H,(H2,26,29)
InChIKeyJVTMATVAXBRJFK-UHFFFAOYSA-N
XLogP2.92
TPSA138.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 175980755
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307054
3-[4-amino-2-(pyridin-2-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307207
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
CID 146307143
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307303
3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307304
3-(4-amino-2-anilino-7-pyridin-4-ylpyrazolo[1,5-a]pyrazin-6-yl)benzonitrile
CID 146307129
3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile
CID 59205228
3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508800
8-amino-6-(3-cyanophenyl)-3-ethyl-5-(8-fluoroquinolin-6-yl)imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 137372679
3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile
CID 154666366
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307029) is 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3nc(C(O)c4ccccc4F)nn3c2-c2ccncn2)c1.
What is the InChIKey of 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is JVTMATVAXBRJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN8O/c24-16-7-2-1-6-15(16)20(33)22-30-23-21(26)29-18(14-5-3-4-13(10-14)11-25)19(32(23)31-22)17-8-9-27-12-28-17/h1-10,12,20,33H,(H2,26,29).
What are the key properties of 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 438.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).