3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C26H23ClN6O2S — CID 71273829

IUPAC3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCCOc1nc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C26H23ClN6O2S/c1-3-35-26-31-20(14-36-26)18-13-29-25(28)32-23(18)30-15(2)21-12-16-8-7-11-19(27)22(16)24(34)33(21)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H3,28,29,30,32)/t15-/m0/s1
InChIKeyCGCXLZKBRLRNLU-HNNXBMFYSA-N
MW519.03 g/mol
LogP5.71
Rot. Bonds7

About 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 71273829) has the molecular formula C26H23ClN6O2S and a molecular weight of 519.03 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID71273829
Molecular FormulaC26H23ClN6O2S
Molecular Weight519.03 g/mol
Exact Mass518.13
IUPAC Name3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCCOc1nc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C26H23ClN6O2S/c1-3-35-26-31-20(14-36-26)18-13-29-25(28)32-23(18)30-15(2)21-12-16-8-7-11-19(27)22(16)24(34)33(21)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H3,28,29,30,32)/t15-/m0/s1
InChIKeyCGCXLZKBRLRNLU-HNNXBMFYSA-N
XLogP5.71
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71276121
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
CID 78060313
3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane
CID 158565800
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 71274048
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]ethenesulfonamide
CID 89418291
1-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]-N,N-dimethylmethanesulfonamide
CID 158726955
3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane
CID 158469308
3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane
CID 162226705
2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one
CID 123265270
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 71273829) is 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is CCOc1nc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)cs1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is CGCXLZKBRLRNLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23ClN6O2S/c1-3-35-26-31-20(14-36-26)18-13-29-25(28)32-23(18)30-15(2)21-12-16-8-7-11-19(27)22(16)24(34)33(21)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H3,28,29,30,32)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 519.03 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).