1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one

C22H21F2N5OS — CID 58192389

IUPAC1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3cccs3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12
InChIInChI=1S/C22H21F2N5OS/c1-4-27-20(30)17-19(29-12-22(2,3)26-21(27)29)28(18(25-17)16-6-5-9-31-16)11-13-7-8-14(23)10-15(13)24/h5-10H,4,11-12H2,1-3H3
InChIKeyKSISIVOJOFBZQN-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.37
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one

1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one (PubChem CID 58192389) has the molecular formula C22H21F2N5OS and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one
PubChem CID58192389
Molecular FormulaC22H21F2N5OS
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3cccs3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12
InChIInChI=1S/C22H21F2N5OS/c1-4-27-20(30)17-19(29-12-22(2,3)26-21(27)29)28(18(25-17)16-6-5-9-31-16)11-13-7-8-14(23)10-15(13)24/h5-10H,4,11-12H2,1-3H3
InChIKeyKSISIVOJOFBZQN-UHFFFAOYSA-N
XLogP4.37
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one (CID 58192389) is 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3cccs3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is KSISIVOJOFBZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5OS/c1-4-27-20(30)17-19(29-12-22(2,3)26-21(27)29)28(18(25-17)16-6-5-9-31-16)11-13-7-8-14(23)10-15(13)24/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one?
1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 441.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-thiophen-2-yl-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).