8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione

C25H24Cl2F2N4O5 — CID 144707500

IUPAC8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1ccc(Cl)c(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2F2N4O5/c1-25(28,29)18-13-17(7-8-19(18)27)38-23-30-21-20(33(23)14-15-3-5-16(26)6-4-15)22(35)32(24(36)31(21)2)9-11-37-12-10-34/h3-8,13,34H,9-12,14H2,1-2H3
InChIKeyVLPUCKMQIKRWAL-UHFFFAOYSA-N
MW569.39 g/mol
LogP4.16
Rot. Bonds10

About 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione

8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (PubChem CID 144707500) has the molecular formula C25H24Cl2F2N4O5 and a molecular weight of 569.39 g/mol. Its IUPAC name is 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
PubChem CID144707500
Molecular FormulaC25H24Cl2F2N4O5
Molecular Weight569.39 g/mol
Exact Mass568.11
IUPAC Name8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1ccc(Cl)c(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2F2N4O5/c1-25(28,29)18-13-17(7-8-19(18)27)38-23-30-21-20(33(23)14-15-3-5-16(26)6-4-15)22(35)32(24(36)31(21)2)9-11-37-12-10-34/h3-8,13,34H,9-12,14H2,1-2H3
InChIKeyVLPUCKMQIKRWAL-UHFFFAOYSA-N
XLogP4.16
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
8-(Benzo[1,3]dioxol-5-ylmethoxy)-7-(2-chloro-benzyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 1271699
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155562789
Example 319 [WO2014143799]
CID 90403462
7-(2-chloro-5-methoxybenzyl)-8-[(2-hydroxypropyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 662142
1-(2-chlorobenzyl)-8-(3,4-dimethylphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3778955
4-{[7-(2,4-dichlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzonitrile
CID 5040473
7-[(2-Chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 662704
8-(4-chlorobenzyl)-7-{[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 664465

Frequently Asked Questions

What is the IUPAC name of 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (CID 144707500) is 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1ccc(Cl)c(C(C)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is VLPUCKMQIKRWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O5/c1-25(28,29)18-13-17(7-8-19(18)27)38-23-30-21-20(33(23)14-15-3-5-16(26)6-4-15)22(35)32(24(36)31(21)2)9-11-37-12-10-34/h3-8,13,34H,9-12,14H2,1-2H3.
What are the key properties of 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 569.39 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 144707500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).