8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H17ClN6O — CID 50905713

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IUPAC8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeySJVQHLPISAIATJ-ZDUSSCGKSA-N
MW416.87 g/mol
LogP4.48
Rot. Bonds4

About 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 50905713) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID50905713
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeySJVQHLPISAIATJ-ZDUSSCGKSA-N
XLogP4.48
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

Idelalisib
CID 11625818
Acalisib
CID 11618268
Diphenyl purine derivative 2
CID 72713199
IC 87114
CID 9908783
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
N-butyl-3-((6-(9H-purin-6-ylamino)hexanoyl)amino)benzamide
CID 24893974
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
CID 118627731
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 137540895

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 50905713) is 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is SJVQHLPISAIATJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 416.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 50905713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).