4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C11H12ClN3S — CID 63390055

IUPAC4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESClCC1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C11H12ClN3S/c12-5-8-1-3-15(6-8)10-9-2-4-16-11(9)14-7-13-10/h2,4,7-8H,1,3,5-6H2
InChIKeyWGNJTOJNQDFZBZ-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.76
Rot. Bonds2

About 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 63390055) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID63390055
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESClCC1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C11H12ClN3S/c12-5-8-1-3-15(6-8)10-9-2-4-16-11(9)14-7-13-10/h2,4,7-8H,1,3,5-6H2
InChIKeyWGNJTOJNQDFZBZ-UHFFFAOYSA-N
XLogP2.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine 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 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 63390055) is 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is ClCC1CCN(c2ncnc3sccc23)C1.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is WGNJTOJNQDFZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-5-8-1-3-15(6-8)10-9-2-4-16-11(9)14-7-13-10/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 253.76 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 63390055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).