ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate

C23H29FN4O3 — CID 169390856

IUPACethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C23H29FN4O3/c1-4-27-8-10-28(11-9-27)14-17-7-6-16(12-19(17)24)21-18(13-25)22(26)31-15(3)20(21)23(29)30-5-2/h6-7,12,21H,4-5,8-11,14,26H2,1-3H3
InChIKeyRODUCMSYXLXIRX-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.61
Rot. Bonds6

About ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390856) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390856
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Nameethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C23H29FN4O3/c1-4-27-8-10-28(11-9-27)14-17-7-6-16(12-19(17)24)21-18(13-25)22(26)31-15(3)20(21)23(29)30-5-2/h6-7,12,21H,4-5,8-11,14,26H2,1-3H3
InChIKeyRODUCMSYXLXIRX-UHFFFAOYSA-N
XLogP2.61
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390631
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390803
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390816
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390828
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390829
ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390848
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390858
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390862
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390866
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390951
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390952
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390953

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390856) is ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCN(CC)CC2)c(F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is RODUCMSYXLXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-4-27-8-10-28(11-9-27)14-17-7-6-16(12-19(17)24)21-18(13-25)22(26)31-15(3)20(21)23(29)30-5-2/h6-7,12,21H,4-5,8-11,14,26H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).