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

C29H26F2N6O — CID 56589589

IUPAC1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C29H26F2N6O/c1-4-35-27(38)24-26(37-17-29(2,3)34-28(35)37)36(16-18-10-12-21(30)22(31)14-18)25(33-24)20-11-13-23(32-15-20)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
InChIKeyQCSJAJJSOKTXDE-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.37
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one (PubChem CID 56589589) has the molecular formula C29H26F2N6O and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one
PubChem CID56589589
Molecular FormulaC29H26F2N6O
Molecular Weight512.56 g/mol
Exact Mass512.21
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C29H26F2N6O/c1-4-35-27(38)24-26(37-17-29(2,3)34-28(35)37)36(16-18-10-12-21(30)22(31)14-18)25(33-24)20-11-13-23(32-15-20)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
InChIKeyQCSJAJJSOKTXDE-UHFFFAOYSA-N
XLogP5.37
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one (CID 56589589) is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is QCSJAJJSOKTXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O/c1-4-35-27(38)24-26(37-17-29(2,3)34-28(35)37)36(16-18-10-12-21(30)22(31)14-18)25(33-24)20-11-13-23(32-15-20)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 512.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 56589589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).