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

C24H15N9O — CID 146307025

IUPAC3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(Cc4cccc5ocnc45)nn3c2-c2ccncn2)c1
InChIInChI=1S/C24H15N9O/c25-11-14-3-1-4-15(9-14)21-22(17-7-8-27-12-28-17)33-24(23(26)31-21)30-19(32-33)10-16-5-2-6-18-20(16)29-13-34-18/h1-9,12-13H,10H2,(H2,26,31)
InChIKeyHIWUODHVMORWMG-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.43
Rot. Bonds4

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

3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307025) has the molecular formula C24H15N9O and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307025
Molecular FormulaC24H15N9O
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nc(Cc4cccc5ocnc45)nn3c2-c2ccncn2)c1
InChIInChI=1S/C24H15N9O/c25-11-14-3-1-4-15(9-14)21-22(17-7-8-27-12-28-17)33-24(23(26)31-21)30-19(32-33)10-16-5-2-6-18-20(16)29-13-34-18/h1-9,12-13H,10H2,(H2,26,31)
InChIKeyHIWUODHVMORWMG-UHFFFAOYSA-N
XLogP3.43
TPSA144.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307025) is 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-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-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3nc(Cc4cccc5ocnc45)nn3c2-c2ccncn2)c1.
What is the InChIKey of 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is HIWUODHVMORWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N9O/c25-11-14-3-1-4-15(9-14)21-22(17-7-8-27-12-28-17)33-24(23(26)31-21)30-19(32-33)10-16-5-2-6-18-20(16)29-13-34-18/h1-9,12-13H,10H2,(H2,26,31).
What are the key properties of 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 445.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-(1,3-benzoxazol-4-ylmethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).