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

C25H26ClN5O3 — CID 10288830

IUPAC(7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C25H26ClN5O3/c1-4-29-23(32)21-22(31-15-18(27-24(29)31)12-16-8-6-5-7-9-16)28-25(34-3)30(21)14-17-10-11-20(33-2)19(26)13-17/h5-11,13,18H,4,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyUELHLPYFCFDDBA-GOSISDBHSA-N
MW479.97 g/mol
LogP3.87
Rot. Bonds7

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

(7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 10288830) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID10288830
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name(7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C25H26ClN5O3/c1-4-29-23(32)21-22(31-15-18(27-24(29)31)12-16-8-6-5-7-9-16)28-25(34-3)30(21)14-17-10-11-20(33-2)19(26)13-17/h5-11,13,18H,4,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyUELHLPYFCFDDBA-GOSISDBHSA-N
XLogP3.87
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one with MolForge

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Launch Full Analysis

Related Compounds

HC-070
CID 85473309
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
8-(2-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1266770
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1267855
7-benzyl-8-((4-methoxybenzyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 1389133
3-(2-Chloro-4-methoxy-phenyl)-8-ethyl-1-methyl-7-(2-methyl-benzyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10159424
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(4-methoxy-benzyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10182058
(R)-7-Benzyl-2-benzyloxy-3-(3-chloro-4-hydroxy-benzyl)-5-ethyl-7,8-dihydro-3H,5H-imidazo[2,1-b]purin-4-one
CID 10187239
7-benzyl-3-(3-chloro-4-hydroxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 10195399

Frequently Asked Questions

What is the IUPAC name of (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 10288830) is (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12.
What is the InChIKey of (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is UELHLPYFCFDDBA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-4-29-23(32)21-22(31-15-18(27-24(29)31)12-16-8-6-5-7-9-16)28-25(34-3)30(21)14-17-10-11-20(33-2)19(26)13-17/h5-11,13,18H,4,12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 479.97 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-2-methoxy-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 10288830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).