ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate

C29H24N6O3 — CID 70937527

IUPACethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3CC=N4)c(C)c2)cn1
InChIInChI=1S/C29H24N6O3/c1-4-37-28(36)24-10-7-20(16-32-24)21-13-17(2)25(18(3)14-21)38-27-23-11-12-31-26(23)34-29(35-27)33-22-8-5-19(15-30)6-9-22/h5-10,12-14,16H,4,11H2,1-3H3,(H,33,34,35)
InChIKeyRJZJZDKAPKLULA-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.00
Rot. Bonds7

About ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate

ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate (PubChem CID 70937527) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
PubChem CID70937527
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Nameethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3CC=N4)c(C)c2)cn1
InChIInChI=1S/C29H24N6O3/c1-4-37-28(36)24-10-7-20(16-32-24)21-13-17(2)25(18(3)14-21)38-27-23-11-12-31-26(23)34-29(35-27)33-22-8-5-19(15-30)6-9-22/h5-10,12-14,16H,4,11H2,1-3H3,(H,33,34,35)
InChIKeyRJZJZDKAPKLULA-UHFFFAOYSA-N
XLogP6.00
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
4-[[4-[4-[4-(azetidine-1-carbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxamide;methyl 5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 158355807
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
ethyl 5-(4-methylanilino)pyridine-2-carboxylate
CID 155674301
4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175331762
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate (CID 70937527) is ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate is CCOC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3CC=N4)c(C)c2)cn1.
What is the InChIKey of ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate?
The InChIKey is RJZJZDKAPKLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-4-37-28(36)24-10-7-20(16-32-24)21-13-17(2)25(18(3)14-21)38-27-23-11-12-31-26(23)34-29(35-27)33-22-8-5-19(15-30)6-9-22/h5-10,12-14,16H,4,11H2,1-3H3,(H,33,34,35).
What are the key properties of ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate?
ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 70937527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).