2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide

C25H24ClF2N5O6 — CID 59309974

IUPAC2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CF)nc32)cc1OCc1c(F)cccc1OC
InChIInChI=1S/C25H24ClF2N5O6/c1-4-29-21(34)12-39-18-8-14(26)16(9-19(18)38-11-13-15(28)6-5-7-17(13)36-2)33-23-22(32-25(33)35)24(37-3)31-20(10-27)30-23/h5-9H,4,10-12H2,1-3H3,(H,29,34)(H,32,35)
InChIKeyFQKNSEZACYBLLT-UHFFFAOYSA-N
MW563.95 g/mol
LogP3.48
Rot. Bonds11

About 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide

2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide (PubChem CID 59309974) has the molecular formula C25H24ClF2N5O6 and a molecular weight of 563.95 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide
PubChem CID59309974
Molecular FormulaC25H24ClF2N5O6
Molecular Weight563.95 g/mol
Exact Mass563.14
IUPAC Name2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CF)nc32)cc1OCc1c(F)cccc1OC
InChIInChI=1S/C25H24ClF2N5O6/c1-4-29-21(34)12-39-18-8-14(26)16(9-19(18)38-11-13-15(28)6-5-7-17(13)36-2)33-23-22(32-25(33)35)24(37-3)31-20(10-27)30-23/h5-9H,4,10-12H2,1-3H3,(H,29,34)(H,32,35)
InChIKeyFQKNSEZACYBLLT-UHFFFAOYSA-N
XLogP3.48
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.95
LogP ≤ 53.48
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-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide
CID 59309826
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-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide
CID 59309812
4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
CID 160979520
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide
CID 59309768
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-fluoro-6-methoxyphenyl)methoxy]-4-[5-(hydroxymethyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]phenoxy]-N,N-dimethylacetamide
CID 59309905
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]-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
6-chloro-9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-7H-purin-8-one
CID 59309880

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide?
The IUPAC name of 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) is 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CF)nc32)cc1OCc1c(F)cccc1OC.
What is the InChIKey of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide?
The InChIKey is FQKNSEZACYBLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N5O6/c1-4-29-21(34)12-39-18-8-14(26)16(9-19(18)38-11-13-15(28)6-5-7-17(13)36-2)33-23-22(32-25(33)35)24(37-3)31-20(10-27)30-23/h5-9H,4,10-12H2,1-3H3,(H,29,34)(H,32,35).
What are the key properties of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide?
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide has a molecular weight of 563.95 g/mol, XLogP of 3.48, 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-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 59309974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).