3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile

C22H20N8O — CID 44555318

IUPAC3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCCC3)n2)c1
InChIInChI=1S/C22H20N8O/c23-12-14-5-3-6-15(11-14)18-19-20(27-21(24)26-18)30(29-28-19)13-16-7-4-8-17(25-16)22(31)9-1-2-10-22/h3-8,11,31H,1-2,9-10,13H2,(H2,24,26,27)
InChIKeyONCBSTLSMMBXHX-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.55
Rot. Bonds4

About 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile

3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile (PubChem CID 44555318) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
PubChem CID44555318
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCCC3)n2)c1
InChIInChI=1S/C22H20N8O/c23-12-14-5-3-6-15(11-14)18-19-20(27-21(24)26-18)30(29-28-19)13-16-7-4-8-17(25-16)22(31)9-1-2-10-22/h3-8,11,31H,1-2,9-10,13H2,(H2,24,26,27)
InChIKeyONCBSTLSMMBXHX-UHFFFAOYSA-N
XLogP2.55
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile (CID 44555318) is 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCCC3)n2)c1.
What is the InChIKey of 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is ONCBSTLSMMBXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c23-12-14-5-3-6-15(11-14)18-19-20(27-21(24)26-18)30(29-28-19)13-16-7-4-8-17(25-16)22(31)9-1-2-10-22/h3-8,11,31H,1-2,9-10,13H2,(H2,24,26,27).
What are the key properties of 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile?
3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 44555318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).