ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride

C17H15ClN4O3 — CID 67956067

IUPACethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1c[nH]c2ncnc(Nc3ccc4occc4c3)c12.Cl
InChIInChI=1S/C17H14N4O3.ClH/c1-2-23-17(22)12-8-18-15-14(12)16(20-9-19-15)21-11-3-4-13-10(7-11)5-6-24-13;/h3-9H,2H2,1H3,(H2,18,19,20,21);1H
InChIKeyVKLQJHCDTVZUBP-UHFFFAOYSA-N
MW358.79 g/mol
LogP4.05
Rot. Bonds4

About ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride

ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride (PubChem CID 67956067) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
PubChem CID67956067
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Nameethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1c[nH]c2ncnc(Nc3ccc4occc4c3)c12.Cl
InChIInChI=1S/C17H14N4O3.ClH/c1-2-23-17(22)12-8-18-15-14(12)16(20-9-19-15)21-11-3-4-13-10(7-11)5-6-24-13;/h3-9H,2H2,1H3,(H2,18,19,20,21);1H
InChIKeyVKLQJHCDTVZUBP-UHFFFAOYSA-N
XLogP4.05
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride 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 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
ethyl 3-(1-benzofuran-5-yl)-6-oxo-1H-pyridazine-5-carboxylate
CID 71123831
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933
ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361976
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598975
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
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride (CID 67956067) is ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1c[nH]c2ncnc(Nc3ccc4occc4c3)c12.Cl.
What is the InChIKey of ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is VKLQJHCDTVZUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3.ClH/c1-2-23-17(22)12-8-18-15-14(12)16(20-9-19-15)21-11-3-4-13-10(7-11)5-6-24-13;/h3-9H,2H2,1H3,(H2,18,19,20,21);1H.
What are the key properties of ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 358.79 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzofuran-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 67956067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).