7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C24H23ClF2N4O5S — CID 157299841

IUPAC7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF2N4O5S/c1-24(26,27)36-17-5-3-6-18(13-17)37(35)22-28-20-19(31(22)14-15-7-9-16(25)10-8-15)21(33)30(11-4-12-32)23(34)29(20)2/h3,5-10,13,32H,4,11-12,14H2,1-2H3
InChIKeyKLZAXHDOKLNQSI-UHFFFAOYSA-N
MW552.99 g/mol
LogP3.14
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 157299841) has the molecular formula C24H23ClF2N4O5S and a molecular weight of 552.99 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID157299841
Molecular FormulaC24H23ClF2N4O5S
Molecular Weight552.99 g/mol
Exact Mass552.10
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF2N4O5S/c1-24(26,27)36-17-5-3-6-18(13-17)37(35)22-28-20-19(31(22)14-15-7-9-16(25)10-8-15)21(33)30(11-4-12-32)23(34)29(20)2/h3,5-10,13,32H,4,11-12,14H2,1-2H3
InChIKeyKLZAXHDOKLNQSI-UHFFFAOYSA-N
XLogP3.14
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90440864
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;methane
CID 159003148
7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 130445457
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 159509553
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402729
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 144762597
7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 130445303

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 157299841) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is KLZAXHDOKLNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O5S/c1-24(26,27)36-17-5-3-6-18(13-17)37(35)22-28-20-19(31(22)14-15-7-9-16(25)10-8-15)21(33)30(11-4-12-32)23(34)29(20)2/h3,5-10,13,32H,4,11-12,14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 552.99 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 157299841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).