3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C91H72Cl2F6N22O4 — CID 158227153

IUPAC3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(F)(F)F)n(-c3cccc(F)c3)c(=O)c12.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(C)c2c(=O)n1-c1cccc(F)c1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C23H18ClN5O.C23H19F4N5O.C23H19FN6O.C22H16ClFN6O/c1-14(27-22-19(25-3)13-26-15(2)28-22)20-12-16-8-7-11-18(24)21(16)23(30)29(20)17-9-5-4-6-10-17;1-12-5-3-6-14-9-18(32(21(33)19(12)14)16-8-4-7-15(24)10-16)13(2)30-20-17(23(25,26)27)11-29-22(28)31-20;1-13-6-4-7-15-10-19(14(2)28-21-18(26-3)12-27-23(25)29-21)30(22(31)20(13)15)17-9-5-8-16(24)11-17;1-12(28-20-17(26-2)11-27-22(25)29-20)18-9-13-5-3-8-16(23)19(13)21(31)30(18)15-7-4-6-14(24)10-15/h4-14H,1-2H3,(H,26,27,28);3-11,13H,1-2H3,(H3,28,29,30,31);4-12,14H,1-2H3,(H3,25,27,28,29);3-12H,1H3,(H3,25,27,28,29)/t14-;13-;14-;12-/m0000/s1
InChIKeyGDXWGZGAWFXILJ-DDUUYIHBSA-N
MW1722.62 g/mol
LogP19.88
Rot. Bonds16

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 158227153) has the molecular formula C91H72Cl2F6N22O4 and a molecular weight of 1722.62 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID158227153
Molecular FormulaC91H72Cl2F6N22O4
Molecular Weight1722.62 g/mol
Exact Mass1720.54
IUPAC Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(F)(F)F)n(-c3cccc(F)c3)c(=O)c12.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(C)c2c(=O)n1-c1cccc(F)c1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C23H18ClN5O.C23H19F4N5O.C23H19FN6O.C22H16ClFN6O/c1-14(27-22-19(25-3)13-26-15(2)28-22)20-12-16-8-7-11-18(24)21(16)23(30)29(20)17-9-5-4-6-10-17;1-12-5-3-6-14-9-18(32(21(33)19(12)14)16-8-4-7-15(24)10-16)13(2)30-20-17(23(25,26)27)11-29-22(28)31-20;1-13-6-4-7-15-10-19(14(2)28-21-18(26-3)12-27-23(25)29-21)30(22(31)20(13)15)17-9-5-8-16(24)11-17;1-12(28-20-17(26-2)11-27-22(25)29-20)18-9-13-5-3-8-16(23)19(13)21(31)30(18)15-7-4-6-14(24)10-15/h4-14H,1-2H3,(H,26,27,28);3-11,13H,1-2H3,(H3,28,29,30,31);4-12,14H,1-2H3,(H3,25,27,28,29);3-12H,1H3,(H3,25,27,28,29)/t14-;13-;14-;12-/m0000/s1
InChIKeyGDXWGZGAWFXILJ-DDUUYIHBSA-N
XLogP19.88
TPSA330.38 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001722.62
LogP ≤ 519.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 58009109
8-chloro-3-[(1S)-1-[[2-(methylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 68355269
8-chloro-3-[(1S)-1-[[2-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 68355270
4-[2-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
CID 18469967
3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 58008667
3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 58009021
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
CID 58227913
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58227985
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228054
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228121
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide
CID 58228147

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 158227153) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(F)(F)F)n(-c3cccc(F)c3)c(=O)c12.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(C)c2c(=O)n1-c1cccc(F)c1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is GDXWGZGAWFXILJ-DDUUYIHBSA-N. The full InChI is InChI=1S/C23H18ClN5O.C23H19F4N5O.C23H19FN6O.C22H16ClFN6O/c1-14(27-22-19(25-3)13-26-15(2)28-22)20-12-16-8-7-11-18(24)21(16)23(30)29(20)17-9-5-4-6-10-17;1-12-5-3-6-14-9-18(32(21(33)19(12)14)16-8-4-7-15(24)10-16)13(2)30-20-17(23(25,26)27)11-29-22(28)31-20;1-13-6-4-7-15-10-19(14(2)28-21-18(26-3)12-27-23(25)29-21)30(22(31)20(13)15)17-9-5-8-16(24)11-17;1-12(28-20-17(26-2)11-27-22(25)29-20)18-9-13-5-3-8-16(23)19(13)21(31)30(18)15-7-4-6-14(24)10-15/h4-14H,1-2H3,(H,26,27,28);3-11,13H,1-2H3,(H3,28,29,30,31);4-12,14H,1-2H3,(H3,25,27,28,29);3-12H,1H3,(H3,25,27,28,29)/t14-;13-;14-;12-/m0000/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1722.62 g/mol, XLogP of 19.88, 16 rotatable bonds, 7 hydrogen bond donors, and 23 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-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158227153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).