ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate

C24H20N6O2 — CID 68618277

IUPACethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2cccc2)c1
InChIInChI=1S/C24H20N6O2/c1-3-32-23(31)19-11-18(13-26-14-19)21-15-27-24(29-22(21)30-6-4-5-7-30)28-20-9-16(2)8-17(10-20)12-25/h4-11,13-15H,3H2,1-2H3,(H,27,28,29)
InChIKeyKYXCONYRGCBNRL-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.43
Rot. Bonds6

About ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 68618277) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID68618277
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Nameethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2cccc2)c1
InChIInChI=1S/C24H20N6O2/c1-3-32-23(31)19-11-18(13-26-14-19)21-15-27-24(29-22(21)30-6-4-5-7-30)28-20-9-16(2)8-17(10-20)12-25/h4-11,13-15H,3H2,1-2H3,(H,27,28,29)
InChIKeyKYXCONYRGCBNRL-UHFFFAOYSA-N
XLogP4.43
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-(3-cyano-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 68646872
5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 68646561
ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 70900785
5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 87528910
ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354710
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353749
ethyl 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354667
ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353840
ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 70900947
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate (CID 68618277) is ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(C)cc(C#N)c3)nc2-n2cccc2)c1.
What is the InChIKey of ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is KYXCONYRGCBNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-3-32-23(31)19-11-18(13-26-14-19)21-15-27-24(29-22(21)30-6-4-5-7-30)28-20-9-16(2)8-17(10-20)12-25/h4-11,13-15H,3H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68618277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).