ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate

C12H10ClN3O2 — CID 170471473

IUPACethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C12H10ClN3O2/c1-2-18-9(17)5-3-4-8-6-14-11-10(8)15-7-16-12(11)13/h6-7,14H,2,5H2,1H3
InChIKeyFKJCTMGPELQOER-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.92
Rot. Bonds2

About ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate

ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate (PubChem CID 170471473) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
PubChem CID170471473
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Nameethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C12H10ClN3O2/c1-2-18-9(17)5-3-4-8-6-14-11-10(8)15-7-16-12(11)13/h6-7,14H,2,5H2,1H3
InChIKeyFKJCTMGPELQOER-UHFFFAOYSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate 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-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate
CID 171897622
4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-N-methylbut-3-yn-1-amine
CID 170464522
ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170470917
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate
CID 170471880
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
CID 170472390
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate (CID 170471473) is ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate is CCOC(=O)CC#Cc1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate?
The InChIKey is FKJCTMGPELQOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-2-18-9(17)5-3-4-8-6-14-11-10(8)15-7-16-12(11)13/h6-7,14H,2,5H2,1H3.
What are the key properties of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate?
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate has a molecular weight of 263.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate is sourced from PubChem (CID 170471473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).