2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide

C26H26ClF2N5O6 — CID 59309826

IUPAC2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CC)nc32)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C26H26ClF2N5O6/c1-5-20-31-24-23(25(32-20)38-4)33-26(36)34(24)16-10-19(18(9-14(16)27)40-12-21(35)30-6-2)39-11-13-17(37-3)8-7-15(28)22(13)29/h7-10H,5-6,11-12H2,1-4H3,(H,30,35)(H,33,36)
InChIKeyCPLQDZKFRSOJHC-UHFFFAOYSA-N
MW577.97 g/mol
LogP3.71
Rot. Bonds11

About 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide

2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide (PubChem CID 59309826) has the molecular formula C26H26ClF2N5O6 and a molecular weight of 577.97 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide
PubChem CID59309826
Molecular FormulaC26H26ClF2N5O6
Molecular Weight577.97 g/mol
Exact Mass577.15
IUPAC Name2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CC)nc32)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C26H26ClF2N5O6/c1-5-20-31-24-23(25(32-20)38-4)33-26(36)34(24)16-10-19(18(9-14(16)27)40-12-21(35)30-6-2)39-11-13-17(37-3)8-7-15(28)22(13)29/h7-10H,5-6,11-12H2,1-4H3,(H,30,35)(H,33,36)
InChIKeyCPLQDZKFRSOJHC-UHFFFAOYSA-N
XLogP3.71
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.97
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide
CID 59309974
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]-N-methylacetamide
CID 59310047
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-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one
CID 59309621
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one
CID 59310148
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one
CID 25056263
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 59309756
6-chloro-9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-7H-purin-8-one
CID 59309880
5-chloro-3-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 25055218
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one
CID 59310093

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide?
The IUPAC name of 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) is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide is CCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CC)nc32)cc1OCc1c(OC)ccc(F)c1F.
What is the InChIKey of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide?
The InChIKey is CPLQDZKFRSOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O6/c1-5-20-31-24-23(25(32-20)38-4)33-26(36)34(24)16-10-19(18(9-14(16)27)40-12-21(35)30-6-2)39-11-13-17(37-3)8-7-15(28)22(13)29/h7-10H,5-6,11-12H2,1-4H3,(H,30,35)(H,33,36).
What are the key properties of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide?
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide has a molecular weight of 577.97 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide is sourced from PubChem (CID 59309826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).