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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

C66H65BClN13O6S — CID 159886382

IUPAC3-[(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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCN(C)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cccc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H24N6O.C22H17ClN6O.C15H24BNO4S/c1-18-9-7-10-20(15-18)23-14-8-11-21-16-25(19(2)33-27-24(31-3)17-32-29(30)34-27)35(28(36)26(21)23)22-12-5-4-6-13-22;1-13(27-20-17(25-2)12-26-22(24)28-20)18-11-14-7-6-10-16(23)19(14)21(30)29(18)15-8-4-3-5-9-15;1-14(2)15(3,4)21-16(20-14)13-9-7-8-12(10-13)11-22(18,19)17(5)6/h4-17,19H,1-2H3,(H3,30,32,33,34);3-13H,1H3,(H3,24,26,27,28);7-10H,11H2,1-6H3/t19-;13-;/m00./s1
InChIKeyNUEPRFBNKVTASG-OVNKVOPASA-N
MW1214.66 g/mol
LogP12.18
Rot. Bonds13

About 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 159886382) has the molecular formula C66H65BClN13O6S and a molecular weight of 1214.66 g/mol. Its IUPAC name is 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-[(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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
PubChem CID159886382
Molecular FormulaC66H65BClN13O6S
Molecular Weight1214.66 g/mol
Exact Mass1213.47
IUPAC Name3-[(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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCN(C)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cccc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H24N6O.C22H17ClN6O.C15H24BNO4S/c1-18-9-7-10-20(15-18)23-14-8-11-21-16-25(19(2)33-27-24(31-3)17-32-29(30)34-27)35(28(36)26(21)23)22-12-5-4-6-13-22;1-13(27-20-17(25-2)12-26-22(24)28-20)18-11-14-7-6-10-16(23)19(14)21(30)29(18)15-8-4-3-5-9-15;1-14(2)15(3,4)21-16(20-14)13-9-7-8-12(10-13)11-22(18,19)17(5)6/h4-17,19H,1-2H3,(H3,30,32,33,34);3-13H,1H3,(H3,24,26,27,28);7-10H,11H2,1-6H3/t19-;13-;/m00./s1
InChIKeyNUEPRFBNKVTASG-OVNKVOPASA-N
XLogP12.18
TPSA236.22 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.66
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide with MolForge

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Related Compounds

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-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 160857721
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
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-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375
N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
CID 123563655
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-cyclopentyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;5-bromo-1-cyclopentylpyridin-2-one;5-bromo-1H-pyridin-2-one;1-cyclopentyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 162068672
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)isoquinolin-1-one
CID 161449961
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001

Frequently Asked Questions

What is the IUPAC name of 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 159886382) is 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is CN(C)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cccc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is NUEPRFBNKVTASG-OVNKVOPASA-N. The full InChI is InChI=1S/C29H24N6O.C22H17ClN6O.C15H24BNO4S/c1-18-9-7-10-20(15-18)23-14-8-11-21-16-25(19(2)33-27-24(31-3)17-32-29(30)34-27)35(28(36)26(21)23)22-12-5-4-6-13-22;1-13(27-20-17(25-2)12-26-22(24)28-20)18-11-14-7-6-10-16(23)19(14)21(30)29(18)15-8-4-3-5-9-15;1-14(2)15(3,4)21-16(20-14)13-9-7-8-12(10-13)11-22(18,19)17(5)6/h4-17,19H,1-2H3,(H3,30,32,33,34);3-13H,1H3,(H3,24,26,27,28);7-10H,11H2,1-6H3/t19-;13-;/m00./s1.
What are the key properties of 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 1214.66 g/mol, XLogP of 12.18, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(3-methylphenyl)-2-phenylisoquinolin-1-one;N,N-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 159886382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).