ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate

C21H25FN4O3 — CID 169390631

IUPACethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C)CC2)cc1F
InChIInChI=1S/C21H25FN4O3/c1-4-28-21(27)18-13(2)29-20(24)16(12-23)19(18)15-6-5-14(11-17(15)22)26-9-7-25(3)8-10-26/h5-6,11,19H,4,7-10,24H2,1-3H3
InChIKeyJAKSZONWMLKNQI-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.22
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390631) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390631
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nameethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C)CC2)cc1F
InChIInChI=1S/C21H25FN4O3/c1-4-28-21(27)18-13(2)29-20(24)16(12-23)19(18)15-6-5-14(11-17(15)22)26-9-7-25(3)8-10-26/h5-6,11,19H,4,7-10,24H2,1-3H3
InChIKeyJAKSZONWMLKNQI-UHFFFAOYSA-N
XLogP2.22
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(acetylamino)phenyl]-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 2839319
ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3470610
N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
CID 54213724
N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
CID 54451062
2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,7-dihydro-4h-furo[3,4-b]pyran-3-carbonitrile
CID 172432473
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390586
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390663
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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390856
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390862

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390631) is ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(C)CC2)cc1F.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is JAKSZONWMLKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-4-28-21(27)18-13(2)29-20(24)16(12-23)19(18)15-6-5-14(11-17(15)22)26-9-7-25(3)8-10-26/h5-6,11,19H,4,7-10,24H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.22, 4 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-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).