1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one

C30H27F2N5O — CID 57394313

IUPAC1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-19-10-15-23(31)24(32)16-19)26(33-25)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
InChIKeyPCZMXCGDABFVFX-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.97
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one

1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one (PubChem CID 57394313) has the molecular formula C30H27F2N5O and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
PubChem CID57394313
Molecular FormulaC30H27F2N5O
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-19-10-15-23(31)24(32)16-19)26(33-25)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3
InChIKeyPCZMXCGDABFVFX-UHFFFAOYSA-N
XLogP5.97
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
1,3-DI-ME-8(4-ME-1-Piperazinyl)7-(1-naphthyl-ME)-3,7-dihydro-1H-purine-2,6-dione
CID 663989
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3699796
8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3740004
(E,E)-8-[4-(3-Fluorophenyl)butadien-1-yl]caffeine
CID 44579961

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one (CID 57394313) is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is PCZMXCGDABFVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O/c1-4-35-28(38)25-27(37-18-30(2,3)34-29(35)37)36(17-19-10-15-23(31)24(32)16-19)26(33-25)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 511.58 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57394313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).