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

C23H16ClF3N6O — CID 50905712

IUPAC8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF3N6O/c1-12(32-21-19-20(29-10-28-19)30-11-31-21)17-8-13-4-2-7-16(24)18(13)22(34)33(17)15-6-3-5-14(9-15)23(25,26)27/h2-12H,1H3,(H2,28,29,30,31,32)/t12-/m0/s1
InChIKeyXYSGZJFIGLYHMG-LBPRGKRZSA-N
MW484.87 g/mol
LogP5.50
Rot. Bonds4

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

8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 50905712) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID50905712
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF3N6O/c1-12(32-21-19-20(29-10-28-19)30-11-31-21)17-8-13-4-2-7-16(24)18(13)22(34)33(17)15-6-3-5-14(9-15)23(25,26)27/h2-12H,1H3,(H2,28,29,30,31,32)/t12-/m0/s1
InChIKeyXYSGZJFIGLYHMG-LBPRGKRZSA-N
XLogP5.50
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 50905712) is 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is XYSGZJFIGLYHMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c1-12(32-21-19-20(29-10-28-19)30-11-31-21)17-8-13-4-2-7-16(24)18(13)22(34)33(17)15-6-3-5-14(9-15)23(25,26)27/h2-12H,1H3,(H2,28,29,30,31,32)/t12-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 484.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 50905712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).