ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate

C22H26N4O7 — CID 59442198

IUPACethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate
SMILESCCOCCOc1c(OC)cc(Nc2ncnc3[nH]cc(C=O)c23)cc1OCC(=O)OCC
InChIInChI=1S/C22H26N4O7/c1-4-30-6-7-32-20-16(29-3)8-15(9-17(20)33-12-18(28)31-5-2)26-22-19-14(11-27)10-23-21(19)24-13-25-22/h8-11,13H,4-7,12H2,1-3H3,(H2,23,24,25,26)
InChIKeyANFUCWAGQQLKEB-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.88
Rot. Bonds13

About ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate

ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate (PubChem CID 59442198) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate
PubChem CID59442198
Molecular FormulaC22H26N4O7
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Nameethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate
SMILESCCOCCOc1c(OC)cc(Nc2ncnc3[nH]cc(C=O)c23)cc1OCC(=O)OCC
InChIInChI=1S/C22H26N4O7/c1-4-30-6-7-32-20-16(29-3)8-15(9-17(20)33-12-18(28)31-5-2)26-22-19-14(11-27)10-23-21(19)24-13-25-22/h8-11,13H,4-7,12H2,1-3H3,(H2,23,24,25,26)
InChIKeyANFUCWAGQQLKEB-UHFFFAOYSA-N
XLogP2.88
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
CID 88937368
CID 88937368
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 19765047
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 22582739
ethyl 2-[2,6-dimethoxy-4-[(1-methylpyrrolidin-2-ylidene)methyl]phenoxy]acetate
CID 162117699
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate (CID 59442198) is ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate is CCOCCOc1c(OC)cc(Nc2ncnc3[nH]cc(C=O)c23)cc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate?
The InChIKey is ANFUCWAGQQLKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7/c1-4-30-6-7-32-20-16(29-3)8-15(9-17(20)33-12-18(28)31-5-2)26-22-19-14(11-27)10-23-21(19)24-13-25-22/h8-11,13H,4-7,12H2,1-3H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate?
ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate has a molecular weight of 458.47 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate is sourced from PubChem (CID 59442198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).