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

C30H25F5N6O — CID 57402932

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

1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one (PubChem CID 57402932) has the molecular formula C30H25F5N6O and a molecular weight of 580.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
• PubChem CID: 57402932
• Molecular Formula: C30H25F5N6O
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.20
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
• SMILES: CCN1C(=O)c2nc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
• InChI: InChI=1S/C30H25F5N6O/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-5-11-21(31)22(32)13-17)25(37-24)19-8-12-23(36-14-19)18-6-9-20(10-7-18)30(33,34)35/h5-14H,4,15-16H2,1-3H3
• InChIKey: CSTGQBBCQFHARV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 66.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one (CID 57402932) is 1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccc(C(F)(F)F)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-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one?

The InChIKey is CSTGQBBCQFHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N6O/c1-4-39-27(42)24-26(41-16-29(2,3)38-28(39)41)40(15-17-5-11-21(31)22(32)13-17)25(37-24)19-8-12-23(36-14-19)18-6-9-20(10-7-18)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-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one?

1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 580.56 g/mol, XLogP of 6.39, 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-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57402932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).