dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate

C26H27N5O4 — CID 168641819

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2N2CCNCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H27N5O4/c1-34-25(32)22-21(17-8-4-3-5-9-17)18(16-27)24(28)31(23(22)26(33)35-2)20-11-7-6-10-19(20)30-14-12-29-13-15-30/h3-11,21,29H,12-15,28H2,1-2H3
InChIKeyGUKKEGNHPLFAIO-UHFFFAOYSA-N
MW473.53 g/mol
LogP1.99
Rot. Bonds5

About dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641819) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID168641819
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2N2CCNCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H27N5O4/c1-34-25(32)22-21(17-8-4-3-5-9-17)18(16-27)24(28)31(23(22)26(33)35-2)20-11-7-6-10-19(20)30-14-12-29-13-15-30/h3-11,21,29H,12-15,28H2,1-2H3
InChIKeyGUKKEGNHPLFAIO-UHFFFAOYSA-N
XLogP1.99
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644533
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
CID 168645872
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate (CID 168641819) is dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2N2CCNCC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is GUKKEGNHPLFAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-34-25(32)22-21(17-8-4-3-5-9-17)18(16-27)24(28)31(23(22)26(33)35-2)20-11-7-6-10-19(20)30-14-12-29-13-15-30/h3-11,21,29H,12-15,28H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).