1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one

C24H22F3N5O3 — CID 71105009

IUPAC1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCOc1c(Cn2c(-c3ccc(F)c(O)c3)nc3c2N2CCN=C2N(CC)C3=O)ccc(F)c1F
InChIInChI=1S/C24H22F3N5O3/c1-3-30-23(34)19-22(31-10-9-28-24(30)31)32(21(29-19)13-5-7-15(25)17(33)11-13)12-14-6-8-16(26)18(27)20(14)35-4-2/h5-8,11,33H,3-4,9-10,12H2,1-2H3
InChIKeyZESOLADUNKOEPB-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.77
Rot. Bonds6

About 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one

1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 71105009) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID71105009
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCOc1c(Cn2c(-c3ccc(F)c(O)c3)nc3c2N2CCN=C2N(CC)C3=O)ccc(F)c1F
InChIInChI=1S/C24H22F3N5O3/c1-3-30-23(34)19-22(31-10-9-28-24(30)31)32(21(29-19)13-5-7-15(25)17(33)11-13)12-14-6-8-16(26)18(27)20(14)35-4-2/h5-8,11,33H,3-4,9-10,12H2,1-2H3
InChIKeyZESOLADUNKOEPB-UHFFFAOYSA-N
XLogP3.77
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 71105009) is 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one is CCOc1c(Cn2c(-c3ccc(F)c(O)c3)nc3c2N2CCN=C2N(CC)C3=O)ccc(F)c1F.
What is the InChIKey of 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is ZESOLADUNKOEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-3-30-23(34)19-22(31-10-9-28-24(30)31)32(21(29-19)13-5-7-15(25)17(33)11-13)12-14-6-8-16(26)18(27)20(14)35-4-2/h5-8,11,33H,3-4,9-10,12H2,1-2H3.
What are the key properties of 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 485.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3,4-difluorophenyl)methyl]-5-ethyl-2-(4-fluoro-3-hydroxyphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 71105009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).