(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

C23H22BrN5O2 — CID 11547485

IUPAC(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C23H22BrN5O2/c1-2-27-21(31)19-20(26-22(24)28(19)13-16-8-10-18(30)11-9-16)29-14-17(25-23(27)29)12-15-6-4-3-5-7-15/h3-11,17,30H,2,12-14H2,1H3/t17-/m1/s1
InChIKeyHVDQYPSFEUUGDN-QGZVFWFLSA-N
MW480.37 g/mol
LogP3.66
Rot. Bonds5

About (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 11547485) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID11547485
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C23H22BrN5O2/c1-2-27-21(31)19-20(26-22(24)28(19)13-16-8-10-18(30)11-9-16)29-14-17(25-23(27)29)12-15-6-4-3-5-7-15/h3-11,17,30H,2,12-14H2,1H3/t17-/m1/s1
InChIKeyHVDQYPSFEUUGDN-QGZVFWFLSA-N
XLogP3.66
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 11547485) is (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12.
What is the InChIKey of (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is HVDQYPSFEUUGDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-2-27-21(31)19-20(26-22(24)28(19)13-16-8-10-18(30)11-9-16)29-14-17(25-23(27)29)12-15-6-4-3-5-7-15/h3-11,17,30H,2,12-14H2,1H3/t17-/m1/s1.
What are the key properties of (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 480.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 11547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).