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

C29H27F2N7O2 — CID 53261083

IUPAC1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccnc(OC)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C29H27F2N7O2/c1-5-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-6-8-20(30)21(31)12-17)25(34-24)19-7-9-22(33-14-19)18-10-11-32-23(13-18)40-4/h6-14H,5,15-16H2,1-4H3
InChIKeyFIUDYXRVXPEMGU-UHFFFAOYSA-N
MW543.58 g/mol
LogP4.77
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (PubChem CID 53261083) has the molecular formula C29H27F2N7O2 and a molecular weight of 543.58 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
PubChem CID53261083
Molecular FormulaC29H27F2N7O2
Molecular Weight543.58 g/mol
Exact Mass543.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccnc(OC)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C29H27F2N7O2/c1-5-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-6-8-20(30)21(31)12-17)25(34-24)19-7-9-22(33-14-19)18-10-11-32-23(13-18)40-4/h6-14H,5,15-16H2,1-4H3
InChIKeyFIUDYXRVXPEMGU-UHFFFAOYSA-N
XLogP4.77
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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CID 162763666

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (CID 53261083) is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccnc(OC)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-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is FIUDYXRVXPEMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O2/c1-5-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-6-8-20(30)21(31)12-17)25(34-24)19-7-9-22(33-14-19)18-10-11-32-23(13-18)40-4/h6-14H,5,15-16H2,1-4H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 543.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 53261083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).