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

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

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Related Compounds

3-[5-amino-3-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]benzonitrile
CID 44554995
2-[6-[(5-amino-7-phenyltriazolo[4,5-d]pyrimidin-3-yl)methyl]-2-pyridinyl]propan-2-ol
CID 44554657
3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine
CID 44554660
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135260610
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 135255935
3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile
CID 135256029
N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 164947956
3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 159775376
3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135255994

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).