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

C24H22ClF2N5O6 — CID 59310047

IUPAC2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(C)nc32)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C24H22ClF2N5O6/c1-11-29-22-21(23(30-11)36-4)31-24(34)32(22)15-8-18(17(7-13(15)25)38-10-19(33)28-2)37-9-12-16(35-3)6-5-14(26)20(12)27/h5-8H,9-10H2,1-4H3,(H,28,33)(H,31,34)
InChIKeyJXKCDYHDKJZSFX-UHFFFAOYSA-N
MW549.92 g/mol
LogP3.07
Rot. Bonds9

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

2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide (PubChem CID 59310047) has the molecular formula C24H22ClF2N5O6 and a molecular weight of 549.92 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide
PubChem CID59310047
Molecular FormulaC24H22ClF2N5O6
Molecular Weight549.92 g/mol
Exact Mass549.12
IUPAC Name2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(C)nc32)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C24H22ClF2N5O6/c1-11-29-22-21(23(30-11)36-4)31-24(34)32(22)15-8-18(17(7-13(15)25)38-10-19(33)28-2)37-9-12-16(35-3)6-5-14(26)20(12)27/h5-8H,9-10H2,1-4H3,(H,28,33)(H,31,34)
InChIKeyJXKCDYHDKJZSFX-UHFFFAOYSA-N
XLogP3.07
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.92
LogP ≤ 53.07
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-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide
CID 59309949
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
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one
CID 59310148
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
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]-6-ethoxy-7H-purin-8-one
CID 25056263
6-chloro-9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-7H-purin-8-one
CID 59309880
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
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
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-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide?
The IUPAC name of 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) is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide is CNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(C)nc32)cc1OCc1c(OC)ccc(F)c1F.
What is the InChIKey of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide?
The InChIKey is JXKCDYHDKJZSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O6/c1-11-29-22-21(23(30-11)36-4)31-24(34)32(22)15-8-18(17(7-13(15)25)38-10-19(33)28-2)37-9-12-16(35-3)6-5-14(26)20(12)27/h5-8H,9-10H2,1-4H3,(H,28,33)(H,31,34).
What are the key properties of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide?
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide has a molecular weight of 549.92 g/mol, XLogP of 3.07, 9 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-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide is sourced from PubChem (CID 59310047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).