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

C26H22N4O5S — CID 168645297

IUPACdimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2nc(CO)cs2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H22N4O5S/c1-34-25(32)21-20(15-8-4-3-5-9-15)18(12-27)23(28)30(22(21)26(33)35-2)19-11-7-6-10-17(19)24-29-16(13-31)14-36-24/h3-11,14,20,31H,13,28H2,1-2H3
InChIKeyQULFBNFCMKLDPD-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.20
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645297) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645297
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2nc(CO)cs2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H22N4O5S/c1-34-25(32)21-20(15-8-4-3-5-9-15)18(12-27)23(28)30(22(21)26(33)35-2)19-11-7-6-10-17(19)24-29-16(13-31)14-36-24/h3-11,14,20,31H,13,28H2,1-2H3
InChIKeyQULFBNFCMKLDPD-UHFFFAOYSA-N
XLogP3.20
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-(1,3-oxazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645022
dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642675
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-[4-(trifluoromethoxy)phenyl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168644330
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
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-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
CID 168643929

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645297) is dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2nc(CO)cs2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is QULFBNFCMKLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-34-25(32)21-20(15-8-4-3-5-9-15)18(12-27)23(28)30(22(21)26(33)35-2)19-11-7-6-10-17(19)24-29-16(13-31)14-36-24/h3-11,14,20,31H,13,28H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 502.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).