3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile

C21H18N8O2 — CID 142421636

IUPAC3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C#N)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H18N8O2/c1-27-10-23-20-18(27)21(30)29(11-24-20)9-16-25-19(26-31-16)17-14-7-28(8-15(14)17)13-4-2-3-12(5-13)6-22/h2-5,10-11,14-15,17H,7-9H2,1H3/t14-,15+,17?
InChIKeyYLCJLPKUVYAFRE-FKEKPDDDSA-N
MW414.43 g/mol
LogP1.28
Rot. Bonds4

About 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile

3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile (PubChem CID 142421636) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
PubChem CID142421636
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C#N)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H18N8O2/c1-27-10-23-20-18(27)21(30)29(11-24-20)9-16-25-19(26-31-16)17-14-7-28(8-15(14)17)13-4-2-3-12(5-13)6-22/h2-5,10-11,14-15,17H,7-9H2,1H3/t14-,15+,17?
InChIKeyYLCJLPKUVYAFRE-FKEKPDDDSA-N
XLogP1.28
TPSA118.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
The IUPAC name of 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile (CID 142421636) is 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile.
What is the SMILES notation for 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
The canonical SMILES for 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C#N)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
The InChIKey is YLCJLPKUVYAFRE-FKEKPDDDSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-27-10-23-20-18(27)21(30)29(11-24-20)9-16-25-19(26-31-16)17-14-7-28(8-15(14)17)13-4-2-3-12(5-13)6-22/h2-5,10-11,14-15,17H,7-9H2,1H3/t14-,15+,17?.
What are the key properties of 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile has a molecular weight of 414.43 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile is sourced from PubChem (CID 142421636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).