3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C19H16N6O3 — CID 158010615

IUPAC3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESC#Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/C19H16N6O3/c1-3-13-4-6-14(7-5-13)8-9-25-19(27)28-15(22-25)10-24-12-21-17-16(18(24)26)23(2)11-20-17/h1,4-7,11-12H,8-10H2,2H3
InChIKeyNQZHOMBKSKIFOA-UHFFFAOYSA-N
MW376.38 g/mol
LogP0.55
Rot. Bonds5

About 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 158010615) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID158010615
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESC#Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/C19H16N6O3/c1-3-13-4-6-14(7-5-13)8-9-25-19(27)28-15(22-25)10-24-12-21-17-16(18(24)26)23(2)11-20-17/h1,4-7,11-12H,8-10H2,2H3
InChIKeyNQZHOMBKSKIFOA-UHFFFAOYSA-N
XLogP0.55
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134554963
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-[2-(4-bromo-3-chlorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540880
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
CID 158296029
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540887
(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 160702577
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 159089637
3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134555057
3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540717

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 158010615) is 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is C#Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.
What is the InChIKey of 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is NQZHOMBKSKIFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3/c1-3-13-4-6-14(7-5-13)8-9-25-19(27)28-15(22-25)10-24-12-21-17-16(18(24)26)23(2)11-20-17/h1,4-7,11-12H,8-10H2,2H3.
What are the key properties of 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 376.38 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 158010615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).