ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C26H26BrN3O6 — CID 169392104

IUPACethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H26BrN3O6/c1-5-34-26(32)23-15(3)36-25(29)18(12-28)24(23)17-10-20(33-4)21(11-19(17)27)35-13-22(31)30-16-8-6-14(2)7-9-16/h6-11,24H,5,13,29H2,1-4H3,(H,30,31)
InChIKeyJQVFKBXYSUNCJM-UHFFFAOYSA-N
MW556.41 g/mol
LogP4.43
Rot. Bonds8

About ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392104) has the molecular formula C26H26BrN3O6 and a molecular weight of 556.41 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392104
Molecular FormulaC26H26BrN3O6
Molecular Weight556.41 g/mol
Exact Mass555.10
IUPAC Nameethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H26BrN3O6/c1-5-34-26(32)23-15(3)36-25(29)18(12-28)24(23)17-10-20(33-4)21(11-19(17)27)35-13-22(31)30-16-8-6-14(2)7-9-16/h6-11,24H,5,13,29H2,1-4H3,(H,30,31)
InChIKeyJQVFKBXYSUNCJM-UHFFFAOYSA-N
XLogP4.43
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3442471
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321
ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4566377
ethyl 6-amino-5-cyano-2-methyl-4-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 3986035
ethyl 6-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391146
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3165236
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104
ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392951

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392104) is ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br.
What is the InChIKey of ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is JQVFKBXYSUNCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O6/c1-5-34-26(32)23-15(3)36-25(29)18(12-28)24(23)17-10-20(33-4)21(11-19(17)27)35-13-22(31)30-16-8-6-14(2)7-9-16/h6-11,24H,5,13,29H2,1-4H3,(H,30,31).
What are the key properties of ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 556.41 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).