3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile

C22H20N8O2 — CID 44554995

IUPAC3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCOCC3)n2)c1
InChIInChI=1S/C22H20N8O2/c23-12-14-3-1-4-15(11-14)18-19-20(27-21(24)26-18)30(29-28-19)13-16-5-2-6-17(25-16)22(31)7-9-32-10-8-22/h1-6,11,31H,7-10,13H2,(H2,24,26,27)
InChIKeyVAYVTDPINUWJKZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.78
Rot. Bonds4

About 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile

3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile (PubChem CID 44554995) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
PubChem CID44554995
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCOCC3)n2)c1
InChIInChI=1S/C22H20N8O2/c23-12-14-3-1-4-15(11-14)18-19-20(27-21(24)26-18)30(29-28-19)13-16-5-2-6-17(25-16)22(31)7-9-32-10-8-22/h1-6,11,31H,7-10,13H2,(H2,24,26,27)
InChIKeyVAYVTDPINUWJKZ-UHFFFAOYSA-N
XLogP1.78
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile (CID 44554995) is 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCOCC3)n2)c1.
What is the InChIKey of 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is VAYVTDPINUWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c23-12-14-3-1-4-15(11-14)18-19-20(27-21(24)26-18)30(29-28-19)13-16-5-2-6-17(25-16)22(31)7-9-32-10-8-22/h1-6,11,31H,7-10,13H2,(H2,24,26,27).
What are the key properties of 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 428.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 44554995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).