2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C21H21N7O2 — CID 157266960

IUPAC2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILES[2H]c1nc2ncn(C)c2c(=O)n1Cc1nc(C2C3CN(c4cccc(C)c4)CC32)no1
InChIInChI=1S/C21H21N7O2/c1-12-4-3-5-13(6-12)27-7-14-15(8-27)17(14)19-24-16(30-25-19)9-28-11-23-20-18(21(28)29)26(2)10-22-20/h3-6,10-11,14-15,17H,7-9H2,1-2H3/i11D
InChIKeySZCCBJJJEASGND-WORMITQPSA-N
MW404.45 g/mol
LogP1.72
Rot. Bonds4

About 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 157266960) has the molecular formula C21H21N7O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID157266960
Molecular FormulaC21H21N7O2
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILES[2H]c1nc2ncn(C)c2c(=O)n1Cc1nc(C2C3CN(c4cccc(C)c4)CC32)no1
InChIInChI=1S/C21H21N7O2/c1-12-4-3-5-13(6-12)27-7-14-15(8-27)17(14)19-24-16(30-25-19)9-28-11-23-20-18(21(28)29)26(2)10-22-20/h3-6,10-11,14-15,17H,7-9H2,1-2H3/i11D
InChIKeySZCCBJJJEASGND-WORMITQPSA-N
XLogP1.72
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Related Compounds

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
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
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
7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 142421718
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
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-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 158586253
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 157266960) is 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is [2H]c1nc2ncn(C)c2c(=O)n1Cc1nc(C2C3CN(c4cccc(C)c4)CC32)no1.
What is the InChIKey of 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is SZCCBJJJEASGND-WORMITQPSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-12-4-3-5-13(6-12)27-7-14-15(8-27)17(14)19-24-16(30-25-19)9-28-11-23-20-18(21(28)29)26(2)10-22-20/h3-6,10-11,14-15,17H,7-9H2,1-2H3/i11D.
What are the key properties of 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 404.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 157266960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).