ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate

C17H19N5O3 — CID 67755865

IUPACethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCc2c[nH]c3nc(N)nc(N)c23)cc1
InChIInChI=1S/C17H19N5O3/c1-2-24-16(23)10-3-5-12(6-4-10)25-8-7-11-9-20-15-13(11)14(18)21-17(19)22-15/h3-6,9H,2,7-8H2,1H3,(H5,18,19,20,21,22)
InChIKeyIVXPZCLRCCAFNM-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.92
Rot. Bonds6

About ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate

ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate (PubChem CID 67755865) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
PubChem CID67755865
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Nameethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCc2c[nH]c3nc(N)nc(N)c23)cc1
InChIInChI=1S/C17H19N5O3/c1-2-24-16(23)10-3-5-12(6-4-10)25-8-7-11-9-20-15-13(11)14(18)21-17(19)22-15/h3-6,9H,2,7-8H2,1H3,(H5,18,19,20,21,22)
InChIKeyIVXPZCLRCCAFNM-UHFFFAOYSA-N
XLogP1.92
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate (CID 67755865) is ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate is CCOC(=O)c1ccc(OCCc2c[nH]c3nc(N)nc(N)c23)cc1.
What is the InChIKey of ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate?
The InChIKey is IVXPZCLRCCAFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-2-24-16(23)10-3-5-12(6-4-10)25-8-7-11-9-20-15-13(11)14(18)21-17(19)22-15/h3-6,9H,2,7-8H2,1H3,(H5,18,19,20,21,22).
What are the key properties of ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate?
ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate is sourced from PubChem (CID 67755865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).