(7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one

C28H28FN7O2 — CID 58192362

IUPAC(7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4nnc(C)o4)cc3)n(Cc3ccc(F)cc3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C28H28FN7O2/c1-5-34-27(37)23-26(36-15-22(16(2)3)30-28(34)36)35(14-18-6-12-21(29)13-7-18)24(31-23)19-8-10-20(11-9-19)25-33-32-17(4)38-25/h6-13,16,22H,5,14-15H2,1-4H3/t22-/m0/s1
InChIKeyHRFXNACBDAVFSA-QFIPXVFZSA-N
MW513.58 g/mol
LogP4.77
Rot. Bonds6

About (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 58192362) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID58192362
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name(7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4nnc(C)o4)cc3)n(Cc3ccc(F)cc3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C28H28FN7O2/c1-5-34-27(37)23-26(36-15-22(16(2)3)30-28(34)36)35(14-18-6-12-21(29)13-7-18)24(31-23)19-8-10-20(11-9-19)25-33-32-17(4)38-25/h6-13,16,22H,5,14-15H2,1-4H3/t22-/m0/s1
InChIKeyHRFXNACBDAVFSA-QFIPXVFZSA-N
XLogP4.77
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one with MolForge

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Related Compounds

3-Butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
CID 2998198
2-(2-Fluorophenyl)-5-[[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]methyl]-1,3,4-oxadiazole
CID 156016511
2-(4-Fluorophenyl)-5-[[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]methyl]-1,3,4-oxadiazole
CID 156021508
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129139941
2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157103341
Benzoic acid, 4-(6,9-dihydro-9-methyl-5-oxo-6-propyl-5H-1,2,4-triazolo(3,4-i)purin-3-yl)-, methyl ester
CID 3077744
1-((5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl)methyl)-2-(morpholinomethyl)-1H-benzimidazole (5i)
CID 126842587
1-((5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl)methyl)-2-(morpholinomethyl)-1H-benzimidazole (5j)
CID 126842588
Methyl 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoate
CID 3601439
7-Butyl-1,3-dimethyl-8-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 653305
4-(7-Methyl-2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzoic acid methyl ester
CID 15627838
2-(Morpholinomethyl)-1-((5-p-tolyl-1,3,4-oxadiazol-2-yl)methyl)-1H-benzimidazole (5p)
CID 126842594

Frequently Asked Questions

What is the IUPAC name of (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 58192362) is (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4nnc(C)o4)cc3)n(Cc3ccc(F)cc3)c2N2C[C@@H](C(C)C)N=C12.
What is the InChIKey of (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is HRFXNACBDAVFSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-5-34-27(37)23-26(36-15-22(16(2)3)30-28(34)36)35(14-18-6-12-21(29)13-7-18)24(31-23)19-8-10-20(11-9-19)25-33-32-17(4)38-25/h6-13,16,22H,5,14-15H2,1-4H3/t22-/m0/s1.
What are the key properties of (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 513.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-ethyl-1-[(4-fluorophenyl)methyl]-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).