1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C10H10ClN5OS — CID 168671942

IUPAC1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H10ClN5OS/c11-10-14-8-7(12-4-13-8)9(15-10)16-2-5(3-18)1-6(16)17/h4-5,18H,1-3H2,(H,12,13,14,15)
InChIKeyQRBUTGHSGNZMKT-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.29
Rot. Bonds2

About 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671942) has the molecular formula C10H10ClN5OS and a molecular weight of 283.74 g/mol. Its IUPAC name is 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671942
Molecular FormulaC10H10ClN5OS
Molecular Weight283.74 g/mol
Exact Mass283.03
IUPAC Name1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H10ClN5OS/c11-10-14-8-7(12-4-13-8)9(15-10)16-2-5(3-18)1-6(16)17/h4-5,18H,1-3H2,(H,12,13,14,15)
InChIKeyQRBUTGHSGNZMKT-UHFFFAOYSA-N
XLogP1.29
TPSA74.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one 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-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692060
1-(2-amino-7H-purin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509263
1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505942
1-(2-chloro-5-iodopyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671819
4-amino-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-one
CID 168700963
4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168671926
4-(aminomethyl)-1-(7H-purin-6-yl)pyrrolidin-2-one
CID 168661465
1-(6-chloro-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663822
1-(3-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671870
1-(6-amino-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663911
[5-oxo-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683385
1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670229

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671942) is 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is QRBUTGHSGNZMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS/c11-10-14-8-7(12-4-13-8)9(15-10)16-2-5(3-18)1-6(16)17/h4-5,18H,1-3H2,(H,12,13,14,15).
What are the key properties of 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 283.74 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).