4-[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 142422439

IUPAC4-[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(C4C5CN(c6ccc(C#N)cc6)CC54)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)13-4-2-12(6-22)3-5-13/h2-5,10-11,14-15,17H,7-9H2,1H3
InChIKeyCOWHGJLKSFLNRB-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.28
Rot. Bonds4

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

4-[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 142422439) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID142422439
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name4-[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(C4C5CN(c6ccc(C#N)cc6)CC54)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)13-4-2-12(6-22)3-5-13/h2-5,10-11,14-15,17H,7-9H2,1H3
InChIKeyCOWHGJLKSFLNRB-UHFFFAOYSA-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

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Related Compounds

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
2-chloro-4-[(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 142421754
1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422794
1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 154984883
7-methyl-1-[[3-[3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 158759257
1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142421706
1-[[3-[(1R,5S)-3-(2-fluoro-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153307020
7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 142422763
1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 159002019
7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 153307091
7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 153061707
1-[[3-[(5S)-3-(5-fluoro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422465

Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[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 142422439) is 4-[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 4-[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 4-[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(C4C5CN(c6ccc(C#N)cc6)CC54)no3)c(=O)c21.
What is the InChIKey of 4-[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 COWHGJLKSFLNRB-UHFFFAOYSA-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)13-4-2-12(6-22)3-5-13/h2-5,10-11,14-15,17H,7-9H2,1H3.
What are the key properties of 4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
4-[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 4-[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 142422439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).