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

C27H28FN5O4 — CID 168644533

IUPACdimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCN(C)CC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H28FN5O4/c1-31-12-14-32(15-13-31)20-11-7-10-19(28)23(20)33-24(27(35)37-3)22(26(34)36-2)21(18(16-29)25(33)30)17-8-5-4-6-9-17/h4-11,21H,12-15,30H2,1-3H3
InChIKeyDAXNRPOJSSMMAB-UHFFFAOYSA-N
MW505.55 g/mol
LogP2.48
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644533) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644533
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCN(C)CC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H28FN5O4/c1-31-12-14-32(15-13-31)20-11-7-10-19(28)23(20)33-24(27(35)37-3)22(26(34)36-2)21(18(16-29)25(33)30)17-8-5-4-6-9-17/h4-11,21H,12-15,30H2,1-3H3
InChIKeyDAXNRPOJSSMMAB-UHFFFAOYSA-N
XLogP2.48
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643561
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
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-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
CID 168645872
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642969
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644533) is dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCN(C)CC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DAXNRPOJSSMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-31-12-14-32(15-13-31)20-11-7-10-19(28)23(20)33-24(27(35)37-3)22(26(34)36-2)21(18(16-29)25(33)30)17-8-5-4-6-9-17/h4-11,21H,12-15,30H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 505.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).