(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one

C31H30F2N6O2 — CID 58192410

About (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 58192410) has the molecular formula C31H30F2N6O2 and a molecular weight of 556.62 g/mol. Its IUPAC name is (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
• PubChem CID: 58192410
• Molecular Formula: C31H30F2N6O2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
• SMILES: CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@H](C(C)C)N=C12
• InChI: InChI=1S/C31H30F2N6O2/c1-5-37-30(40)26-29(39-17-24(18(2)3)35-31(37)39)38(16-21-11-13-22(32)27(41-4)25(21)33)28(36-26)20-12-14-23(34-15-20)19-9-7-6-8-10-19/h6-15,18,24H,5,16-17H2,1-4H3/t24-/m0/s1
• InChIKey: XHGNYVHWNDGGBQ-DEOSSOPVSA-N
• XLogP: 5.62
• TPSA: 75.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?

The IUPAC name of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 58192410) is (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.

What is the SMILES notation for (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?

The canonical SMILES for (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@H](C(C)C)N=C12.

What is the InChIKey of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?

The InChIKey is XHGNYVHWNDGGBQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-5-37-30(40)26-29(39-17-24(18(2)3)35-31(37)39)38(16-21-11-13-22(32)27(41-4)25(21)33)28(36-26)20-12-14-23(34-15-20)19-9-7-6-8-10-19/h6-15,18,24H,5,16-17H2,1-4H3/t24-/m0/s1.

What are the key properties of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?

(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 556.62 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).