2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one

C23H23BrFN5O — CID 91077301

IUPAC2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
SMILESCCCN1C(=O)N2CC(Cc3cccc(F)c3)NC2=C2NC(c3ccc(Br)cc3)=NC21
InChIInChI=1S/C23H23BrFN5O/c1-2-10-29-22-19(27-20(28-22)15-6-8-16(24)9-7-15)21-26-18(13-30(21)23(29)31)12-14-4-3-5-17(25)11-14/h3-9,11,18,22,26H,2,10,12-13H2,1H3,(H,27,28)
InChIKeyIFKPPQVMGYFIKD-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.80
Rot. Bonds5

About 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one

2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one (PubChem CID 91077301) has the molecular formula C23H23BrFN5O and a molecular weight of 484.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
PubChem CID91077301
Molecular FormulaC23H23BrFN5O
Molecular Weight484.37 g/mol
Exact Mass483.11
IUPAC Name2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
SMILESCCCN1C(=O)N2CC(Cc3cccc(F)c3)NC2=C2NC(c3ccc(Br)cc3)=NC21
InChIInChI=1S/C23H23BrFN5O/c1-2-10-29-22-19(27-20(28-22)15-6-8-16(24)9-7-15)21-26-18(13-30(21)23(29)31)12-14-4-3-5-17(25)11-14/h3-9,11,18,22,26H,2,10,12-13H2,1H3,(H,27,28)
InChIKeyIFKPPQVMGYFIKD-UHFFFAOYSA-N
XLogP3.80
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one?
The IUPAC name of 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one (CID 91077301) is 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one is CCCN1C(=O)N2CC(Cc3cccc(F)c3)NC2=C2NC(c3ccc(Br)cc3)=NC21.
What is the InChIKey of 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one?
The InChIKey is IFKPPQVMGYFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O/c1-2-10-29-22-19(27-20(28-22)15-6-8-16(24)9-7-15)21-26-18(13-30(21)23(29)31)12-14-4-3-5-17(25)11-14/h3-9,11,18,22,26H,2,10,12-13H2,1H3,(H,27,28).
What are the key properties of 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one?
2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one has a molecular weight of 484.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one is sourced from PubChem (CID 91077301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).