ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate

C25H23ClF2N4O7 — CID 68591954

IUPACethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate
SMILESCCOC(=O)c1nc(OC)c2c(n1)n(-c1cc(OCc3c(OC)ccc(F)c3F)c(OC)cc1Cl)c(=O)n2C
InChIInChI=1S/C25H23ClF2N4O7/c1-6-38-24(33)21-29-22-20(23(30-21)37-5)31(2)25(34)32(22)15-10-18(17(36-4)9-13(15)26)39-11-12-16(35-3)8-7-14(27)19(12)28/h7-10H,6,11H2,1-5H3
InChIKeyBQTINCMBFRNGCL-UHFFFAOYSA-N
MW564.93 g/mol
LogP3.83
Rot. Bonds9

About ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate

ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate (PubChem CID 68591954) has the molecular formula C25H23ClF2N4O7 and a molecular weight of 564.93 g/mol. Its IUPAC name is ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate
PubChem CID68591954
Molecular FormulaC25H23ClF2N4O7
Molecular Weight564.93 g/mol
Exact Mass564.12
IUPAC Nameethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate
SMILESCCOC(=O)c1nc(OC)c2c(n1)n(-c1cc(OCc3c(OC)ccc(F)c3F)c(OC)cc1Cl)c(=O)n2C
InChIInChI=1S/C25H23ClF2N4O7/c1-6-38-24(33)21-29-22-20(23(30-21)37-5)31(2)25(34)32(22)15-10-18(17(36-4)9-13(15)26)39-11-12-16(35-3)8-7-14(27)19(12)28/h7-10H,6,11H2,1-5H3
InChIKeyBQTINCMBFRNGCL-UHFFFAOYSA-N
XLogP3.83
TPSA115.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
CID 59310070
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide
CID 59309949
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one
CID 25056263
5-chloro-3-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 25055218
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide
CID 59310047
6-chloro-9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-7H-purin-8-one
CID 59309880
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one
CID 59310093
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one
CID 59310148
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide
CID 59309826
ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]phenoxy]acetate
CID 141217736
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide
CID 59309812
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one
CID 59309621

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate?
The IUPAC name of ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate (CID 68591954) is ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate.
What is the SMILES notation for ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate?
The canonical SMILES for ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate is CCOC(=O)c1nc(OC)c2c(n1)n(-c1cc(OCc3c(OC)ccc(F)c3F)c(OC)cc1Cl)c(=O)n2C.
What is the InChIKey of ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate?
The InChIKey is BQTINCMBFRNGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O7/c1-6-38-24(33)21-29-22-20(23(30-21)37-5)31(2)25(34)32(22)15-10-18(17(36-4)9-13(15)26)39-11-12-16(35-3)8-7-14(27)19(12)28/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate?
ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate has a molecular weight of 564.93 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate is sourced from PubChem (CID 68591954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).