ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C23H19N5O3 — CID 123687727

IUPACethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C=Cc4ccccn4)c3)c12
InChIInChI=1S/C23H19N5O3/c1-2-31-23(30)18-13-25-22-20(18)21(26-14-27-22)15-6-5-8-17(12-15)28-19(29)10-9-16-7-3-4-11-24-16/h3-14H,2H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyRNNVFKGKTUBVNR-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.85
Rot. Bonds6

About ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 123687727) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID123687727
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C=Cc4ccccn4)c3)c12
InChIInChI=1S/C23H19N5O3/c1-2-31-23(30)18-13-25-22-20(18)21(26-14-27-22)15-6-5-8-17(12-15)28-19(29)10-9-16-7-3-4-11-24-16/h3-14H,2H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyRNNVFKGKTUBVNR-UHFFFAOYSA-N
XLogP3.85
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 134547771
ethyl 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682
ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 148902932
ethyl 4-[3-[(E)-4-(3-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 149454313
ethyl 4-[3-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598975
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 123687727) is ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C=Cc4ccccn4)c3)c12.
What is the InChIKey of ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is RNNVFKGKTUBVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-2-31-23(30)18-13-25-22-20(18)21(26-14-27-22)15-6-5-8-17(12-15)28-19(29)10-9-16-7-3-4-11-24-16/h3-14H,2H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 123687727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).