ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate

C11H12ClN3O2 — CID 139235810

IUPACethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
SMILESCCOC(=O)C(C)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C11H12ClN3O2/c1-3-17-11(16)7(2)15-5-4-8-9(12)13-6-14-10(8)15/h4-7H,3H2,1-2H3
InChIKeyKFMGHTCGGXDOHX-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.21
Rot. Bonds3

About ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate

ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate (PubChem CID 139235810) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
PubChem CID139235810
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Nameethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
SMILESCCOC(=O)C(C)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C11H12ClN3O2/c1-3-17-11(16)7(2)15-5-4-8-9(12)13-6-14-10(8)15/h4-7H,3H2,1-2H3
InChIKeyKFMGHTCGGXDOHX-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate 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

1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanone
CID 373190
4-chloro-2,7-dimethyl-7H-pyrrolo(2,3-d)pyrimidine
CID 73554641
tert-butyl 2-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetate
CID 87610013
tert-butyl 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 2-{2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetate
CID 118053065
4-chloro-7-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118274525
tert-butyl 2-{2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetate
CID 139405179
2-[(4-Chloro-2-methylsulfanyl-pyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
CID 14116865
2-[(2,4-Dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
CID 14116872
2-[(2,4-Dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
CID 14116873
ethyl (2S)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoate
CID 168277551
4-Chloro-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo(2,3-d)pyrimidine
CID 46736797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
The IUPAC name of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate (CID 139235810) is ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
The canonical SMILES for ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate is CCOC(=O)C(C)n1ccc2c(Cl)ncnc21.
What is the InChIKey of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
The InChIKey is KFMGHTCGGXDOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-3-17-11(16)7(2)15-5-4-8-9(12)13-6-14-10(8)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate has a molecular weight of 253.69 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate is sourced from PubChem (CID 139235810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).