3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide

C54H48BBrCl2N12O8S2 — CID 159397457

IUPAC3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide
SMILESCS(=O)(=O)c1ccc(B(O)O)cn1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)cn1.O=S=O
InChIInChI=1S/C27H23ClN6O.C21H17BrClN5O.C6H8BNO4S.O2S/c1-16-11-12-19(14-30-16)21-15-31-27(29)33-25(21)32-17(2)23-13-18-7-6-10-22(28)24(18)26(35)34(23)20-8-4-3-5-9-20;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;1-13(11,12)6-3-2-5(4-8-6)7(9)10;1-3-2/h3-15,17H,1-2H3,(H3,29,31,32,33);2-12H,1H3,(H3,24,25,26,27);2-4,9-10H,1H3;/t17-;12-;;/m00../s1
InChIKeyLMXLYAIBCGLHAQ-CLKRQMQSSA-N
MW1218.81 g/mol
LogP8.01
Rot. Bonds11

About 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide (PubChem CID 159397457) has the molecular formula C54H48BBrCl2N12O8S2 and a molecular weight of 1218.81 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide
PubChem CID159397457
Molecular FormulaC54H48BBrCl2N12O8S2
Molecular Weight1218.81 g/mol
Exact Mass1216.18
IUPAC Name3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide
SMILESCS(=O)(=O)c1ccc(B(O)O)cn1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)cn1.O=S=O
InChIInChI=1S/C27H23ClN6O.C21H17BrClN5O.C6H8BNO4S.O2S/c1-16-11-12-19(14-30-16)21-15-31-27(29)33-25(21)32-17(2)23-13-18-7-6-10-22(28)24(18)26(35)34(23)20-8-4-3-5-9-20;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;1-13(11,12)6-3-2-5(4-8-6)7(9)10;1-3-2/h3-15,17H,1-2H3,(H3,29,31,32,33);2-12H,1H3,(H3,24,25,26,27);2-4,9-10H,1H3;/t17-;12-;;/m00../s1
InChIKeyLMXLYAIBCGLHAQ-CLKRQMQSSA-N
XLogP8.01
TPSA306.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001218.81
LogP ≤ 58.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]benzenesulfonamide;(3-sulfamoylphenyl)boronic acid
CID 157165686
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
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-[(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
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 71274048
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157326762
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-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;1,2-oxazol-4-ylboronic acid
CID 158705345
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide (CID 159397457) is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide is CS(=O)(=O)c1ccc(B(O)O)cn1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)cn1.O=S=O.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide?
The InChIKey is LMXLYAIBCGLHAQ-CLKRQMQSSA-N. The full InChI is InChI=1S/C27H23ClN6O.C21H17BrClN5O.C6H8BNO4S.O2S/c1-16-11-12-19(14-30-16)21-15-31-27(29)33-25(21)32-17(2)23-13-18-7-6-10-22(28)24(18)26(35)34(23)20-8-4-3-5-9-20;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;1-13(11,12)6-3-2-5(4-8-6)7(9)10;1-3-2/h3-15,17H,1-2H3,(H3,29,31,32,33);2-12H,1H3,(H3,24,25,26,27);2-4,9-10H,1H3;/t17-;12-;;/m00../s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide?
3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide has a molecular weight of 1218.81 g/mol, XLogP of 8.01, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;(6-methylsulfonyl-3-pyridinyl)boronic acid;sulfur dioxide is sourced from PubChem (CID 159397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).