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

C24H32N4O4 — CID 169391765

IUPACethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCCCN2CCN(C)CC2)c1
InChIInChI=1S/C24H32N4O4/c1-4-30-24(29)21-17(2)32-23(26)20(16-25)22(21)18-7-5-8-19(15-18)31-14-6-9-28-12-10-27(3)11-13-28/h5,7-8,15,22H,4,6,9-14,26H2,1-3H3
InChIKeyBJADQAKCTWEFQH-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.35
Rot. Bonds8

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

ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate (PubChem CID 169391765) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate
PubChem CID169391765
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCCCN2CCN(C)CC2)c1
InChIInChI=1S/C24H32N4O4/c1-4-30-24(29)21-17(2)32-23(26)20(16-25)22(21)18-7-5-8-19(15-18)31-14-6-9-28-12-10-27(3)11-13-28/h5,7-8,15,22H,4,6,9-14,26H2,1-3H3
InChIKeyBJADQAKCTWEFQH-UHFFFAOYSA-N
XLogP2.35
TPSA101.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390738
ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392004
ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392000
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-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390911
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-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391750
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-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
CID 169392609

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate (CID 169391765) is ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCCCN2CCN(C)CC2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate?
The InChIKey is BJADQAKCTWEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-4-30-24(29)21-17(2)32-23(26)20(16-25)22(21)18-7-5-8-19(15-18)31-14-6-9-28-12-10-27(3)11-13-28/h5,7-8,15,22H,4,6,9-14,26H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).