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

C85H86BBr2ClN16O8 — CID 162068672

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-(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
SMILESCC1(C)OB(c2ccc(=O)n(C3CCCC3)c2)OC1(C)C.O=c1ccc(Br)c[nH]1.O=c1ccc(Br)cn1C1CCCC1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C4CCCC4)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H29N7O2.C22H17ClN6O.C16H24BNO3.C10H12BrNO.C5H4BrNO/c1-20(36-30-26(34-2)18-35-32(33)37-30)27-17-21-9-8-14-25(29(21)31(41)39(27)24-12-4-3-5-13-24)22-15-16-28(40)38(19-22)23-10-6-7-11-23;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;1-15(2)16(3,4)21-17(20-15)12-9-10-14(19)18(11-12)13-7-5-6-8-13;11-8-5-6-10(13)12(7-8)9-3-1-2-4-9;6-4-1-2-5(8)7-3-4/h3-5,8-9,12-20,23H,6-7,10-11H2,1H3,(H3,33,35,36,37);3-13H,1H3,(H3,24,26,27,28);9-11,13H,5-8H2,1-4H3;5-7,9H,1-4H2;1-3H,(H,7,8)/t20-;13-;;;/m00.../s1
InChIKeyZAUCNJNILGRFSQ-TWFWTTQGSA-N
MW1665.80 g/mol
LogP16.90
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-(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

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 (PubChem CID 162068672) has the molecular formula C85H86BBr2ClN16O8 and a molecular weight of 1665.80 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-(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.

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-(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
PubChem CID162068672
Molecular FormulaC85H86BBr2ClN16O8
Molecular Weight1665.80 g/mol
Exact Mass1662.50
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-(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
SMILESCC1(C)OB(c2ccc(=O)n(C3CCCC3)c2)OC1(C)C.O=c1ccc(Br)c[nH]1.O=c1ccc(Br)cn1C1CCCC1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C4CCCC4)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H29N7O2.C22H17ClN6O.C16H24BNO3.C10H12BrNO.C5H4BrNO/c1-20(36-30-26(34-2)18-35-32(33)37-30)27-17-21-9-8-14-25(29(21)31(41)39(27)24-12-4-3-5-13-24)22-15-16-28(40)38(19-22)23-10-6-7-11-23;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;1-15(2)16(3,4)21-17(20-15)12-9-10-14(19)18(11-12)13-7-5-6-8-13;11-8-5-6-10(13)12(7-8)9-3-1-2-4-9;6-4-1-2-5(8)7-3-4/h3-5,8-9,12-20,23H,6-7,10-11H2,1H3,(H3,33,35,36,37);3-13H,1H3,(H3,24,26,27,28);9-11,13H,5-8H2,1-4H3;5-7,9H,1-4H2;1-3H,(H,7,8)/t20-;13-;;;/m00.../s1
InChIKeyZAUCNJNILGRFSQ-TWFWTTQGSA-N
XLogP16.90
TPSA297.70 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.80
LogP ≤ 516.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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-(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 with MolForge

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Launch Full Analysis

Related Compounds

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-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;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-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-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-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(4-fluoro-3-methoxyphenyl)isoquinolin-1-one
CID 123180771
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
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252

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-(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?
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-(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) 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-(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.
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-(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?
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-(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 is CC1(C)OB(c2ccc(=O)n(C3CCCC3)c2)OC1(C)C.O=c1ccc(Br)c[nH]1.O=c1ccc(Br)cn1C1CCCC1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C4CCCC4)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-(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?
The InChIKey is ZAUCNJNILGRFSQ-TWFWTTQGSA-N. The full InChI is InChI=1S/C32H29N7O2.C22H17ClN6O.C16H24BNO3.C10H12BrNO.C5H4BrNO/c1-20(36-30-26(34-2)18-35-32(33)37-30)27-17-21-9-8-14-25(29(21)31(41)39(27)24-12-4-3-5-13-24)22-15-16-28(40)38(19-22)23-10-6-7-11-23;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;1-15(2)16(3,4)21-17(20-15)12-9-10-14(19)18(11-12)13-7-5-6-8-13;11-8-5-6-10(13)12(7-8)9-3-1-2-4-9;6-4-1-2-5(8)7-3-4/h3-5,8-9,12-20,23H,6-7,10-11H2,1H3,(H3,33,35,36,37);3-13H,1H3,(H3,24,26,27,28);9-11,13H,5-8H2,1-4H3;5-7,9H,1-4H2;1-3H,(H,7,8)/t20-;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-(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?
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 has a molecular weight of 1665.80 g/mol, XLogP of 16.90, 13 rotatable bonds, 5 hydrogen bond donors, and 21 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-(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 is sourced from PubChem (CID 162068672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).