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

C22H28N4O3 — CID 169390738

IUPACethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-4-28-22(27)19-15(2)29-21(24)18(13-23)20(19)17-7-5-6-16(12-17)14-26-10-8-25(3)9-11-26/h5-7,12,20H,4,8-11,14,24H2,1-3H3
InChIKeyCOFFOFXJBLZVDQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.08
Rot. Bonds5

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

ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate (PubChem CID 169390738) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
PubChem CID169390738
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-4-28-22(27)19-15(2)29-21(24)18(13-23)20(19)17-7-5-6-16(12-17)14-26-10-8-25(3)9-11-26/h5-7,12,20H,4,8-11,14,24H2,1-3H3
InChIKeyCOFFOFXJBLZVDQ-UHFFFAOYSA-N
XLogP2.08
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390908
ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate
CID 169391765
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390839
ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
CID 169392682
ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate (CID 169390738) is ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate?
The InChIKey is COFFOFXJBLZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-28-22(27)19-15(2)29-21(24)18(13-23)20(19)17-7-5-6-16(12-17)14-26-10-8-25(3)9-11-26/h5-7,12,20H,4,8-11,14,24H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.08, 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-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).