2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone

C22H22ClN7O2 — CID 69097652

IUPAC2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCCC2)n1
InChIInChI=1S/C22H22ClN7O2/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)16-9-14-5-4-6-15(23)18(14)22(29-16)32-10-17(31)30-7-2-3-8-30/h4-6,9,11-13H,2-3,7-8,10H2,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyOCSVYAFCVLWJSK-ZDUSSCGKSA-N
MW451.92 g/mol
LogP3.73
Rot. Bonds6

About 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone (PubChem CID 69097652) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone
PubChem CID69097652
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCCC2)n1
InChIInChI=1S/C22H22ClN7O2/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)16-9-14-5-4-6-15(23)18(14)22(29-16)32-10-17(31)30-7-2-3-8-30/h4-6,9,11-13H,2-3,7-8,10H2,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyOCSVYAFCVLWJSK-ZDUSSCGKSA-N
XLogP3.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone 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 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone (CID 69097652) is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCCC2)n1.
What is the InChIKey of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone?
The InChIKey is OCSVYAFCVLWJSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)16-9-14-5-4-6-15(23)18(14)22(29-16)32-10-17(31)30-7-2-3-8-30/h4-6,9,11-13H,2-3,7-8,10H2,1H3,(H2,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone?
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 451.92 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 69097652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).