3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C19H17ClN6O3 — CID 134540783

IUPAC3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILES[2H]c1nc2ncn(Cc3nn(C4CC(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c2n1C
InChIInChI=1S/C19H17ClN6O3/c1-24-9-21-17-16(24)18(27)25(10-22-17)8-15-23-26(19(28)29-15)14-6-12(7-14)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/i9D
InChIKeyCYWFSLKYTRCPPA-QOWOAITPSA-N
MW413.84 g/mol
LogP2.10
Rot. Bonds4

About 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134540783) has the molecular formula C19H17ClN6O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134540783
Molecular FormulaC19H17ClN6O3
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILES[2H]c1nc2ncn(Cc3nn(C4CC(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c2n1C
InChIInChI=1S/C19H17ClN6O3/c1-24-9-21-17-16(24)18(27)25(10-22-17)8-15-23-26(19(28)29-15)14-6-12(7-14)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/i9D
InChIKeyCYWFSLKYTRCPPA-QOWOAITPSA-N
XLogP2.10
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540717
3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 166688971
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-deuterio-7-methylpurin-6-one
CID 139486536
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139498756
3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421662
1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 154985032
3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134555079
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one
CID 139486507

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134540783) is 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is [2H]c1nc2ncn(Cc3nn(C4CC(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c2n1C.
What is the InChIKey of 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is CYWFSLKYTRCPPA-QOWOAITPSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-24-9-21-17-16(24)18(27)25(10-22-17)8-15-23-26(19(28)29-15)14-6-12(7-14)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/i9D.
What are the key properties of 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 413.84 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134540783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).