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

C22H27FN4O3 — CID 169390958

IUPACethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1CN1CCN(C)CC1
InChIInChI=1S/C22H27FN4O3/c1-4-29-22(28)19-14(2)30-21(25)18(12-24)20(19)17-6-5-16(23)11-15(17)13-27-9-7-26(3)8-10-27/h5-6,11,20H,4,7-10,13,25H2,1-3H3
InChIKeyIODQNTDCMOUADN-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.22
Rot. Bonds5

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

ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390958) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390958
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nameethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1CN1CCN(C)CC1
InChIInChI=1S/C22H27FN4O3/c1-4-29-22(28)19-14(2)30-21(25)18(12-24)20(19)17-6-5-16(23)11-15(17)13-27-9-7-26(3)8-10-27/h5-6,11,20H,4,7-10,13,25H2,1-3H3
InChIKeyIODQNTDCMOUADN-UHFFFAOYSA-N
XLogP2.22
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[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-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390958) is ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1CN1CCN(C)CC1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is IODQNTDCMOUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-4-29-22(28)19-14(2)30-21(25)18(12-24)20(19)17-6-5-16(23)11-15(17)13-27-9-7-26(3)8-10-27/h5-6,11,20H,4,7-10,13,25H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.22, 5 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-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).