(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one

C31H29F2N5O — CID 57399525

IUPAC(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cccc(F)c3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-25(19(2)3)34-31(36)38)37(17-23-11-8-12-24(32)26(23)33)28(35-27)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t25-/m0/s1
InChIKeyAWTQJCCHOUIWNA-VWLOTQADSA-N
MW525.60 g/mol
LogP6.22
Rot. Bonds6

About (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 57399525) has the molecular formula C31H29F2N5O and a molecular weight of 525.60 g/mol. Its IUPAC name is (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID57399525
Molecular FormulaC31H29F2N5O
Molecular Weight525.60 g/mol
Exact Mass525.23
IUPAC Name(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cccc(F)c3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-25(19(2)3)34-31(36)38)37(17-23-11-8-12-24(32)26(23)33)28(35-27)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t25-/m0/s1
InChIKeyAWTQJCCHOUIWNA-VWLOTQADSA-N
XLogP6.22
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 57399525) is (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cccc(F)c3F)c2N2C[C@@H](C(C)C)N=C12.
What is the InChIKey of (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is AWTQJCCHOUIWNA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-25(19(2)3)34-31(36)38)37(17-23-11-8-12-24(32)26(23)33)28(35-27)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t25-/m0/s1.
What are the key properties of (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 525.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57399525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).