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

C26H28N4O3 — CID 101046734

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N4O3/c1-3-32-26(31)23-18(2)33-25(28)22(17-27)24(23)19-9-11-21(12-10-19)30-15-13-29(14-16-30)20-7-5-4-6-8-20/h4-12,24H,3,13-16,28H2,1-2H3
InChIKeyLZJKXQMICIHMDF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.66
Rot. Bonds5

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

ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 101046734) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate
PubChem CID101046734
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N4O3/c1-3-32-26(31)23-18(2)33-25(28)22(17-27)24(23)19-9-11-21(12-10-19)30-15-13-29(14-16-30)20-7-5-4-6-8-20/h4-12,24H,3,13-16,28H2,1-2H3
InChIKeyLZJKXQMICIHMDF-UHFFFAOYSA-N
XLogP3.66
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate (CID 101046734) is ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is LZJKXQMICIHMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-32-26(31)23-18(2)33-25(28)22(17-27)24(23)19-9-11-21(12-10-19)30-15-13-29(14-16-30)20-7-5-4-6-8-20/h4-12,24H,3,13-16,28H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 3.66, 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-[4-(4-phenylpiperazin-1-yl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 101046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).