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

C30H25F5N6O2 — CID 57397748

IUPAC1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4cccc(OC(F)(F)F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H25F5N6O2/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-8-10-21(31)22(32)12-17)25(37-24)19-9-11-23(36-14-19)18-6-5-7-20(13-18)43-30(33,34)35/h5-14H,4,15-16H2,1-3H3
InChIKeyRHMCXKYJUJKZCH-UHFFFAOYSA-N
MW596.56 g/mol
LogP6.27
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one (PubChem CID 57397748) has the molecular formula C30H25F5N6O2 and a molecular weight of 596.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
PubChem CID57397748
Molecular FormulaC30H25F5N6O2
Molecular Weight596.56 g/mol
Exact Mass596.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4cccc(OC(F)(F)F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H25F5N6O2/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-8-10-21(31)22(32)12-17)25(37-24)19-9-11-23(36-14-19)18-6-5-7-20(13-18)43-30(33,34)35/h5-14H,4,15-16H2,1-3H3
InChIKeyRHMCXKYJUJKZCH-UHFFFAOYSA-N
XLogP6.27
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one (CID 57397748) is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)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-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4cccc(OC(F)(F)F)c4)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-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is RHMCXKYJUJKZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N6O2/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-8-10-21(31)22(32)12-17)25(37-24)19-9-11-23(36-14-19)18-6-5-7-20(13-18)43-30(33,34)35/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 596.56 g/mol, XLogP of 6.27, 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-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57397748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).