1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one

C30H28F2N6O2 — CID 57390667

IUPAC1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccc(OC)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H28F2N6O2/c1-5-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-6-12-22(31)23(32)14-18)26(34-25)20-9-13-24(33-15-20)19-7-10-21(40-4)11-8-19/h6-15H,5,16-17H2,1-4H3
InChIKeyAGHPXMRLLWNZHP-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.38
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one

1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (PubChem CID 57390667) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
PubChem CID57390667
Molecular FormulaC30H28F2N6O2
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccc(OC)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H28F2N6O2/c1-5-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-6-12-22(31)23(32)14-18)26(34-25)20-9-13-24(33-15-20)19-7-10-21(40-4)11-8-19/h6-15H,5,16-17H2,1-4H3
InChIKeyAGHPXMRLLWNZHP-UHFFFAOYSA-N
XLogP5.38
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (CID 57390667) is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccc(OC)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is AGHPXMRLLWNZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-5-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-6-12-22(31)23(32)14-18)26(34-25)20-9-13-24(33-15-20)19-7-10-21(40-4)11-8-19/h6-15H,5,16-17H2,1-4H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 542.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57390667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).