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

C31H29F2N5O — CID 57401283

IUPAC(7R)-1-[(2,4-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(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-23-14-15-24(32)16-25(23)33)28(35-27)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1
InChIKeyRNVCPNZCPADZBY-SANMLTNESA-N
MW525.60 g/mol
LogP6.22
Rot. Bonds6

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

(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 57401283) has the molecular formula C31H29F2N5O and a molecular weight of 525.60 g/mol. Its IUPAC name is (7R)-1-[(2,4-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-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID57401283
Molecular FormulaC31H29F2N5O
Molecular Weight525.60 g/mol
Exact Mass525.23
IUPAC Name(7R)-1-[(2,4-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(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-23-14-15-24(32)16-25(23)33)28(35-27)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1
InChIKeyRNVCPNZCPADZBY-SANMLTNESA-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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Related Compounds

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1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
1,3-DI-ME-8(4-ME-1-Piperazinyl)7-(1-naphthyl-ME)-3,7-dihydro-1H-purine-2,6-dione
CID 663989
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3699796
(E,E)-8-[4-(3-Fluorophenyl)butadien-1-yl]caffeine
CID 44579961
3-benzyl-5-methyl-2-[(4-phenylphenyl)methyl]spiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
CID 10553487
PDE1 inhibitor 1
CID 10576937
1-(3-Fluoro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(2,4-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-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 57401283) is (7R)-1-[(2,4-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-[(2,4-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-[(2,4-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(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.
What is the InChIKey of (7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is RNVCPNZCPADZBY-SANMLTNESA-N. The full InChI is InChI=1S/C31H29F2N5O/c1-4-36-30(39)27-29(38-18-26(19(2)3)34-31(36)38)37(17-23-14-15-24(32)16-25(23)33)28(35-27)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-3H3/t26-/m0/s1.
What are the key properties of (7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(2,4-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-[(2,4-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 57401283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).