4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide

C22H23N7O3S — CID 123261564

IUPAC4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide
SMILESO=C(NCCOS)c1cc(OCC2CCCN2c2ncnc3nc[nH]c23)c2ccccc2n1
InChIInChI=1S/C22H23N7O3S/c30-22(23-7-9-32-33)17-10-18(15-5-1-2-6-16(15)28-17)31-11-14-4-3-8-29(14)21-19-20(25-12-24-19)26-13-27-21/h1-2,5-6,10,12-14,33H,3-4,7-9,11H2,(H,23,30)(H,24,25,26,27)
InChIKeyZNJFVVLCGOBFAZ-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.54
Rot. Bonds8

About 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide

4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide (PubChem CID 123261564) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide
PubChem CID123261564
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide
SMILESO=C(NCCOS)c1cc(OCC2CCCN2c2ncnc3nc[nH]c23)c2ccccc2n1
InChIInChI=1S/C22H23N7O3S/c30-22(23-7-9-32-33)17-10-18(15-5-1-2-6-16(15)28-17)31-11-14-4-3-8-29(14)21-19-20(25-12-24-19)26-13-27-21/h1-2,5-6,10,12-14,33H,3-4,7-9,11H2,(H,23,30)(H,24,25,26,27)
InChIKeyZNJFVVLCGOBFAZ-UHFFFAOYSA-N
XLogP2.54
TPSA118.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide 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-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide?
The IUPAC name of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide (CID 123261564) is 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide.
What is the SMILES notation for 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide?
The canonical SMILES for 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide is O=C(NCCOS)c1cc(OCC2CCCN2c2ncnc3nc[nH]c23)c2ccccc2n1.
What is the InChIKey of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide?
The InChIKey is ZNJFVVLCGOBFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c30-22(23-7-9-32-33)17-10-18(15-5-1-2-6-16(15)28-17)31-11-14-4-3-8-29(14)21-19-20(25-12-24-19)26-13-27-21/h1-2,5-6,10,12-14,33H,3-4,7-9,11H2,(H,23,30)(H,24,25,26,27).
What are the key properties of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide?
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-N-(2-sulfanyloxyethyl)quinoline-2-carboxamide is sourced from PubChem (CID 123261564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).