3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

C88H71F3N18O7S — CID 157374644

IUPAC3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)c(OC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N6O2.C29H21F3N6O2.C29H24N6O3S/c1-18(34-29-25(31-4)17-33-20(3)35-29)26-14-21-10-9-13-24(22-15-27(38-5)19(2)32-16-22)28(21)30(37)36(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22/h6-18H,1-3,5H3,(H,33,34,35);4-17H,1-2H3,(H,35,36,37);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-;17-;18-/m000/s1
InChIKeyBKEGHNLFVYTDBL-PGHNTOHDSA-N
MW1581.72 g/mol
LogP18.09
Rot. Bonds18

About 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (PubChem CID 157374644) has the molecular formula C88H71F3N18O7S and a molecular weight of 1581.72 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
PubChem CID157374644
Molecular FormulaC88H71F3N18O7S
Molecular Weight1581.72 g/mol
Exact Mass1580.54
IUPAC Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)c(OC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N6O2.C29H21F3N6O2.C29H24N6O3S/c1-18(34-29-25(31-4)17-33-20(3)35-29)26-14-21-10-9-13-24(22-15-27(38-5)19(2)32-16-22)28(21)30(37)36(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22/h6-18H,1-3,5H3,(H,33,34,35);4-17H,1-2H3,(H,35,36,37);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-;17-;18-/m000/s1
InChIKeyBKEGHNLFVYTDBL-PGHNTOHDSA-N
XLogP18.09
TPSA296.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.72
LogP ≤ 518.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one with MolForge

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Related Compounds

4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 71274299
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 71291817
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
CID 123247790
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one
CID 123736102
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123844146
2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid
CID 123868782
N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 155756750
N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 157126534
8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 157133085
2-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
CID 157265028
8-(1,3-benzodioxol-5-yl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-[5-(dimethylamino)-3-pyridinyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-fluoro-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
CID 157793896
N,N-dimethyl-3-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzamide;N-[3-[4-[4-[1-[(4-fluorophenyl)methylamino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]phenyl]acetamide;3-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzenesulfonamide;4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile;1-[5-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]-2-pyridinyl]propan-2-one
CID 158006378

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (CID 157374644) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)c(OC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The InChIKey is BKEGHNLFVYTDBL-PGHNTOHDSA-N. The full InChI is InChI=1S/C30H26N6O2.C29H21F3N6O2.C29H24N6O3S/c1-18(34-29-25(31-4)17-33-20(3)35-29)26-14-21-10-9-13-24(22-15-27(38-5)19(2)32-16-22)28(21)30(37)36(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22/h6-18H,1-3,5H3,(H,33,34,35);4-17H,1-2H3,(H,35,36,37);4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-;17-;18-/m000/s1.
What are the key properties of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one has a molecular weight of 1581.72 g/mol, XLogP of 18.09, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(5-methoxy-6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 157374644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).