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

C56H56BBrCl2N14O4 — CID 157326762

IUPAC3-[(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
SMILESC[C@H](Nc1nc(N)ncc1-c1cnn(C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C25H22ClN7O.C21H17BrClN5O.C10H17BN2O2/c1-15(30-23-19(13-28-25(27)31-23)17-12-29-32(2)14-17)21-11-16-7-6-10-20(26)22(16)24(34)33(21)18-8-4-3-5-9-18;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-15H,1-2H3,(H3,27,28,30,31);2-12H,1H3,(H3,24,25,26,27);6-7H,1-5H3/t15-;12-;/m00./s1
InChIKeyBEUXQAYKLIFPES-MNHBYHHDSA-N
MW1150.78 g/mol
LogP10.26
Rot. Bonds10

About 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

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 (PubChem CID 157326762) has the molecular formula C56H56BBrCl2N14O4 and a molecular weight of 1150.78 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-(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.

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-(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
PubChem CID157326762
Molecular FormulaC56H56BBrCl2N14O4
Molecular Weight1150.78 g/mol
Exact Mass1148.33
IUPAC Name3-[(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
SMILESC[C@H](Nc1nc(N)ncc1-c1cnn(C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C25H22ClN7O.C21H17BrClN5O.C10H17BN2O2/c1-15(30-23-19(13-28-25(27)31-23)17-12-29-32(2)14-17)21-11-16-7-6-10-20(26)22(16)24(34)33(21)18-8-4-3-5-9-18;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-15H,1-2H3,(H3,27,28,30,31);2-12H,1H3,(H3,24,25,26,27);6-7H,1-5H3/t15-;12-;/m00./s1
InChIKeyBEUXQAYKLIFPES-MNHBYHHDSA-N
XLogP10.26
TPSA225.76 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.78
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-(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 with MolForge

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Related Compounds

3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
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-[(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
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-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
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-[(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
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-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643

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-(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?
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-(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) is 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.
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-(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?
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-(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 is C[C@H](Nc1nc(N)ncc1-c1cnn(C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
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-(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?
The InChIKey is BEUXQAYKLIFPES-MNHBYHHDSA-N. The full InChI is InChI=1S/C25H22ClN7O.C21H17BrClN5O.C10H17BN2O2/c1-15(30-23-19(13-28-25(27)31-23)17-12-29-32(2)14-17)21-11-16-7-6-10-20(26)22(16)24(34)33(21)18-8-4-3-5-9-18;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-15H,1-2H3,(H3,27,28,30,31);2-12H,1H3,(H3,24,25,26,27);6-7H,1-5H3/t15-;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-(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?
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 has a molecular weight of 1150.78 g/mol, XLogP of 10.26, 10 rotatable bonds, 4 hydrogen bond donors, and 18 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-(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 is sourced from PubChem (CID 157326762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).