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

C21H17ClN8O2 — CID 142421754

IUPAC2-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
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(C#N)c(Cl)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H17ClN8O2/c1-28-9-24-20-18(28)21(31)30(10-25-20)8-16-26-19(27-32-16)17-13-6-29(7-14(13)17)12-3-2-11(5-23)15(22)4-12/h2-4,9-10,13-14,17H,6-8H2,1H3/t13-,14+,17?
InChIKeyGGDWDBYUQOQOCY-VMZNBEPHSA-N
MW448.87 g/mol
LogP1.94
Rot. Bonds4

About 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

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 (PubChem CID 142421754) has the molecular formula C21H17ClN8O2 and a molecular weight of 448.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142421754
Molecular FormulaC21H17ClN8O2
Molecular Weight448.87 g/mol
Exact Mass448.12
IUPAC Name2-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
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(C#N)c(Cl)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H17ClN8O2/c1-28-9-24-20-18(28)21(31)30(10-25-20)8-16-26-19(27-32-16)17-13-6-29(7-14(13)17)12-3-2-11(5-23)15(22)4-12/h2-4,9-10,13-14,17H,6-8H2,1H3/t13-,14+,17?
InChIKeyGGDWDBYUQOQOCY-VMZNBEPHSA-N
XLogP1.94
TPSA118.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(C#N)c(Cl)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 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?
The InChIKey is GGDWDBYUQOQOCY-VMZNBEPHSA-N. The full InChI is InChI=1S/C21H17ClN8O2/c1-28-9-24-20-18(28)21(31)30(10-25-20)8-16-26-19(27-32-16)17-13-6-29(7-14(13)17)12-3-2-11(5-23)15(22)4-12/h2-4,9-10,13-14,17H,6-8H2,1H3/t13-,14+,17?.
What are the key properties of 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?
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 has a molecular weight of 448.87 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142421754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).