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

C23H14F2N8O — CID 146307001

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(C(O)c4c(F)cccc4F)nn3c2-c2ccncn2)c1
InChIInChI=1S/C23H14F2N8O/c24-14-5-2-6-15(25)17(14)20(34)22-31-23-21(27)30-18(13-4-1-3-12(9-13)10-26)19(33(23)32-22)16-7-8-28-11-29-16/h1-9,11,20,34H,(H2,27,30)
InChIKeyUDHRZPXDBKETGI-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.06
Rot. Bonds4

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

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307001) has the molecular formula C23H14F2N8O and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307001
Molecular FormulaC23H14F2N8O
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(C(O)c4c(F)cccc4F)nn3c2-c2ccncn2)c1
InChIInChI=1S/C23H14F2N8O/c24-14-5-2-6-15(25)17(14)20(34)22-31-23-21(27)30-18(13-4-1-3-12(9-13)10-26)19(33(23)32-22)16-7-8-28-11-29-16/h1-9,11,20,34H,(H2,27,30)
InChIKeyUDHRZPXDBKETGI-UHFFFAOYSA-N
XLogP3.06
TPSA138.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Etrumadenant
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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307001) is 3-[8-amino-2-[(2,6-difluorophenyl)-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-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3nc(C(O)c4c(F)cccc4F)nn3c2-c2ccncn2)c1.
What is the InChIKey of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is UDHRZPXDBKETGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N8O/c24-14-5-2-6-15(25)17(14)20(34)22-31-23-21(27)30-18(13-4-1-3-12(9-13)10-26)19(33(23)32-22)16-7-8-28-11-29-16/h1-9,11,20,34H,(H2,27,30).
What are the key properties of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 456.42 g/mol, XLogP of 3.06, 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-[(2,6-difluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).