dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H30ClN5O5 — CID 168642914

IUPACdimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCC(=O)N1CCN(c2c(Cl)cccc2N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)CC1
InChIInChI=1S/C29H30ClN5O5/c1-4-22(36)33-13-15-34(16-14-33)25-20(30)11-8-12-21(25)35-26(29(38)40-3)24(28(37)39-2)23(19(17-31)27(35)32)18-9-6-5-7-10-18/h5-12,23H,4,13-16,32H2,1-3H3
InChIKeyUGZBZFSBPXMFPW-UHFFFAOYSA-N
MW564.04 g/mol
LogP3.30
Rot. Bonds6

About dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642914) has the molecular formula C29H30ClN5O5 and a molecular weight of 564.04 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642914
Molecular FormulaC29H30ClN5O5
Molecular Weight564.04 g/mol
Exact Mass563.19
IUPAC Namedimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCC(=O)N1CCN(c2c(Cl)cccc2N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)CC1
InChIInChI=1S/C29H30ClN5O5/c1-4-22(36)33-13-15-34(16-14-33)25-20(30)11-8-12-21(25)35-26(29(38)40-3)24(28(37)39-2)23(19(17-31)27(35)32)18-9-6-5-7-10-18/h5-12,23H,4,13-16,32H2,1-3H3
InChIKeyUGZBZFSBPXMFPW-UHFFFAOYSA-N
XLogP3.30
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.04
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
CID 168645872
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
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-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642914) is dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCC(=O)N1CCN(c2c(Cl)cccc2N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)CC1.
What is the InChIKey of dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UGZBZFSBPXMFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O5/c1-4-22(36)33-13-15-34(16-14-33)25-20(30)11-8-12-21(25)35-26(29(38)40-3)24(28(37)39-2)23(19(17-31)27(35)32)18-9-6-5-7-10-18/h5-12,23H,4,13-16,32H2,1-3H3.
What are the key properties of dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 564.04 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).