2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone

C22H22ClN7O3 — CID 69097651

IUPAC2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCOCC2)n1
InChIInChI=1S/C22H22ClN7O3/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)16-9-14-3-2-4-15(23)18(14)22(29-16)33-10-17(31)30-5-7-32-8-6-30/h2-4,9,11-13H,5-8,10H2,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyKJQCZFCUZKJADI-ZDUSSCGKSA-N
MW467.92 g/mol
LogP2.97
Rot. Bonds6

About 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone (PubChem CID 69097651) has the molecular formula C22H22ClN7O3 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone
PubChem CID69097651
Molecular FormulaC22H22ClN7O3
Molecular Weight467.92 g/mol
Exact Mass467.15
IUPAC Name2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCOCC2)n1
InChIInChI=1S/C22H22ClN7O3/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)16-9-14-3-2-4-15(23)18(14)22(29-16)33-10-17(31)30-5-7-32-8-6-30/h2-4,9,11-13H,5-8,10H2,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyKJQCZFCUZKJADI-ZDUSSCGKSA-N
XLogP2.97
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-morpholin-4-ylethanone?
The IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone (CID 69097651) is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)N2CCOCC2)n1.
What is the InChIKey of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone?
The InChIKey is KJQCZFCUZKJADI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN7O3/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)16-9-14-3-2-4-15(23)18(14)22(29-16)33-10-17(31)30-5-7-32-8-6-30/h2-4,9,11-13H,5-8,10H2,1H3,(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-morpholin-4-ylethanone?
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone has a molecular weight of 467.92 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylethanone is sourced from PubChem (CID 69097651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).