ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C25H22N4O3 — CID 123572071

IUPACethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C(C)=Cc4ccccc4)c3)c12
InChIInChI=1S/C25H22N4O3/c1-3-32-25(31)20-14-26-23-21(20)22(27-15-28-23)18-10-7-11-19(13-18)29-24(30)16(2)12-17-8-5-4-6-9-17/h4-15H,3H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyCVXMMCZNIDKESM-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.84
Rot. Bonds6

About ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 123572071) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID123572071
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C(C)=Cc4ccccc4)c3)c12
InChIInChI=1S/C25H22N4O3/c1-3-32-25(31)20-14-26-23-21(20)22(27-15-28-23)18-10-7-11-19(13-18)29-24(30)16(2)12-17-8-5-4-6-9-17/h4-15H,3H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyCVXMMCZNIDKESM-UHFFFAOYSA-N
XLogP4.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]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-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123687727
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-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682
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-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 148902932
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-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 123572071) is ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C(C)=Cc4ccccc4)c3)c12.
What is the InChIKey of ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is CVXMMCZNIDKESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-3-32-25(31)20-14-26-23-21(20)22(27-15-28-23)18-10-7-11-19(13-18)29-24(30)16(2)12-17-8-5-4-6-9-17/h4-15H,3H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 123572071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).