ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate

C24H22FN3O4 — CID 175660285

IUPACethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1OC)Oc1ncnc2cc(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C24H22FN3O4/c1-3-31-24(29)21(12-16-6-4-5-7-20(16)30-2)32-23-22-19(26-14-27-23)13-18(28-22)15-8-10-17(25)11-9-15/h4-11,13-14,21,28H,3,12H2,1-2H3
InChIKeyLMCJYWCQPWQXCU-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.33
Rot. Bonds8

About ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate

ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate (PubChem CID 175660285) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate
PubChem CID175660285
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Nameethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1OC)Oc1ncnc2cc(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C24H22FN3O4/c1-3-31-24(29)21(12-16-6-4-5-7-20(16)30-2)32-23-22-19(26-14-27-23)13-18(28-22)15-8-10-17(25)11-9-15/h4-11,13-14,21,28H,3,12H2,1-2H3
InChIKeyLMCJYWCQPWQXCU-UHFFFAOYSA-N
XLogP4.33
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoate
CID 131742843
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 131742844
ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
CID 124526085
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-formyl-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
CID 140964208
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 140964194
ethyl 2-amino-3-[2-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 170885850
ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 175136882
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068
(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 118157157
2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659242
ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 175808511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate (CID 175660285) is ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate is CCOC(=O)C(Cc1ccccc1OC)Oc1ncnc2cc(-c3ccc(F)cc3)[nH]c12.
What is the InChIKey of ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate?
The InChIKey is LMCJYWCQPWQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-3-31-24(29)21(12-16-6-4-5-7-20(16)30-2)32-23-22-19(26-14-27-23)13-18(28-22)15-8-10-17(25)11-9-15/h4-11,13-14,21,28H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate?
ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate has a molecular weight of 435.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 175660285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).