ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C21H18N4O4 — CID 71599327

IUPACethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C4=CC(=O)CC4)c3)c12
InChIInChI=1S/C21H18N4O4/c1-2-29-21(28)16-10-22-19-17(16)18(23-11-24-19)12-4-3-5-14(8-12)25-20(27)13-6-7-15(26)9-13/h3-5,8-11H,2,6-7H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyNPPFMVWKGKAIIP-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.03
Rot. Bonds5

About ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599327) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599327
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Nameethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C4=CC(=O)CC4)c3)c12
InChIInChI=1S/C21H18N4O4/c1-2-29-21(28)16-10-22-19-17(16)18(23-11-24-19)12-4-3-5-14(8-12)25-20(27)13-6-7-15(26)9-13/h3-5,8-11H,2,6-7H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyNPPFMVWKGKAIIP-UHFFFAOYSA-N
XLogP3.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
2-(2-aminopyrimidin-4-yl)-7-[2-(benzyloxy)ethyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190894
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
CID 122189173
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254
1-Methylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10672408
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4,7-dicarboxylic acid dimethyl ester
CID 10672429
propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599327) is ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C4=CC(=O)CC4)c3)c12.
What is the InChIKey of ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is NPPFMVWKGKAIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-2-29-21(28)16-10-22-19-17(16)18(23-11-24-19)12-4-3-5-14(8-12)25-20(27)13-6-7-15(26)9-13/h3-5,8-11H,2,6-7H2,1H3,(H,25,27)(H,22,23,24).
What are the key properties of ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).