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

C29H27F2N5OS — CID 54587525

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4cccs4)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C29H27F2N5OS/c1-4-34-28(37)25-27(36-16-23(17(2)3)32-29(34)36)35(15-18-7-12-21(30)22(31)14-18)26(33-25)20-10-8-19(9-11-20)24-6-5-13-38-24/h5-14,17,23H,4,15-16H2,1-3H3/t23-/m0/s1
InChIKeyONEMTBAFNUPVAY-QHCPKHFHSA-N
MW531.63 g/mol
LogP6.28
Rot. Bonds6

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

(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 54587525) has the molecular formula C29H27F2N5OS and a molecular weight of 531.63 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID54587525
Molecular FormulaC29H27F2N5OS
Molecular Weight531.63 g/mol
Exact Mass531.19
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4cccs4)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C29H27F2N5OS/c1-4-34-28(37)25-27(36-16-23(17(2)3)32-29(34)36)35(15-18-7-12-21(30)22(31)14-18)26(33-25)20-10-8-19(9-11-20)24-6-5-13-38-24/h5-14,17,23H,4,15-16H2,1-3H3/t23-/m0/s1
InChIKeyONEMTBAFNUPVAY-QHCPKHFHSA-N
XLogP6.28
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 54587525) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4cccs4)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12.
What is the InChIKey of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is ONEMTBAFNUPVAY-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27F2N5OS/c1-4-34-28(37)25-27(36-16-23(17(2)3)32-29(34)36)35(15-18-7-12-21(30)22(31)14-18)26(33-25)20-10-8-19(9-11-20)24-6-5-13-38-24/h5-14,17,23H,4,15-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 531.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(4-thiophen-2-ylphenyl)-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 54587525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).