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

C63H59BClN13O6 — CID 160857721

IUPAC3-[(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
SMILESCn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)C1=Cc2cccc(-c3ccn(C)c(=O)c3)c2C(=O)C1c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H24N6O2.C22H17ClN6O.C12H18BNO3/c1-17(33-28-23(31-2)16-32-29(30)34-28)22-14-20-10-7-11-21(19-12-13-35(3)24(36)15-19)26(20)27(37)25(22)18-8-5-4-6-9-18;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;1-11(2)12(3,4)17-13(16-11)9-6-7-14(5)10(15)8-9/h4-17,25H,1,3H3,(H3,30,32,33,34);3-13H,1H3,(H3,24,26,27,28);6-8H,1-5H3/t17-,25?;13-;/m00./s1
InChIKeySKBRISYUPALYFN-NEQOHDLFSA-N
MW1140.51 g/mol
LogP10.26
Rot. Bonds10

About 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

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 (PubChem CID 160857721) has the molecular formula C63H59BClN13O6 and a molecular weight of 1140.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID160857721
Molecular FormulaC63H59BClN13O6
Molecular Weight1140.51 g/mol
Exact Mass1139.45
IUPAC Name3-[(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
SMILESCn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)C1=Cc2cccc(-c3ccn(C)c(=O)c3)c2C(=O)C1c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H24N6O2.C22H17ClN6O.C12H18BNO3/c1-17(33-28-23(31-2)16-32-29(30)34-28)22-14-20-10-7-11-21(19-12-13-35(3)24(36)15-19)26(20)27(37)25(22)18-8-5-4-6-9-18;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;1-11(2)12(3,4)17-13(16-11)9-6-7-14(5)10(15)8-9/h4-17,25H,1,3H3,(H3,30,32,33,34);3-13H,1H3,(H3,24,26,27,28);6-8H,1-5H3/t17-,25?;13-;/m00./s1
InChIKeySKBRISYUPALYFN-NEQOHDLFSA-N
XLogP10.26
TPSA237.91 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.51
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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;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 with MolForge

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Related Compounds

5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one
CID 140786754
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
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-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-(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-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
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-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
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-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
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(4-fluoro-3-methoxyphenyl)isoquinolin-1-one
CID 123180771

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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)C1=Cc2cccc(-c3ccn(C)c(=O)c3)c2C(=O)C1c1ccccc1.[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;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?
The InChIKey is SKBRISYUPALYFN-NEQOHDLFSA-N. The full InChI is InChI=1S/C29H24N6O2.C22H17ClN6O.C12H18BNO3/c1-17(33-28-23(31-2)16-32-29(30)34-28)22-14-20-10-7-11-21(19-12-13-35(3)24(36)15-19)26(20)27(37)25(22)18-8-5-4-6-9-18;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;1-11(2)12(3,4)17-13(16-11)9-6-7-14(5)10(15)8-9/h4-17,25H,1,3H3,(H3,30,32,33,34);3-13H,1H3,(H3,24,26,27,28);6-8H,1-5H3/t17-,25?;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;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?
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 has a molecular weight of 1140.51 g/mol, XLogP of 10.26, 10 rotatable bonds, 4 hydrogen bond donors, and 17 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;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 is sourced from PubChem (CID 160857721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).