tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C121H116Cl7F3N28O6 — CID 159634520

IUPACtris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1cc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)nc(Cl)n1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N4O.C22H20ClN5O.C19H18Cl2N4O.3C19H20ClN5O/c1-13-17(23(25,26)27)12-28-22(29-13)30-14(2)19-11-15-7-6-10-18(24)20(15)21(32)31(19)16-8-4-3-5-9-16;1-13-12-25-22(24)27-20(13)26-14(2)18-11-15-7-6-10-17(23)19(15)21(29)28(18)16-8-4-3-5-9-16;1-10-8-16(24-19(21)22-10)23-11(2)15-9-12-4-3-5-14(20)17(12)18(26)25(15)13-6-7-13;3*1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13/h3-12,14H,1-2H3,(H,28,29,30);3-12,14H,1-2H3,(H3,24,25,26,27);3-5,8-9,11,13H,6-7H2,1-2H3,(H,22,23,24);3*3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24)/t2*14-;4*11-/m000000/s1
InChIKeyMPOIHNDVQZVHTO-PBYWUPNJSA-N
MW2363.61 g/mol
LogP26.88
Rot. Bonds24

About tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one

tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 159634520) has the molecular formula C121H116Cl7F3N28O6 and a molecular weight of 2363.61 g/mol. Its IUPAC name is tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Nametris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID159634520
Molecular FormulaC121H116Cl7F3N28O6
Molecular Weight2363.61 g/mol
Exact Mass2358.74
IUPAC Nametris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1cc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)nc(Cl)n1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N4O.C22H20ClN5O.C19H18Cl2N4O.3C19H20ClN5O/c1-13-17(23(25,26)27)12-28-22(29-13)30-14(2)19-11-15-7-6-10-18(24)20(15)21(32)31(19)16-8-4-3-5-9-16;1-13-12-25-22(24)27-20(13)26-14(2)18-11-15-7-6-10-17(23)19(15)21(29)28(18)16-8-4-3-5-9-16;1-10-8-16(24-19(21)22-10)23-11(2)15-9-12-4-3-5-14(20)17(12)18(26)25(15)13-6-7-13;3*1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13/h3-12,14H,1-2H3,(H,28,29,30);3-12,14H,1-2H3,(H3,24,25,26,27);3-5,8-9,11,13H,6-7H2,1-2H3,(H,22,23,24);3*3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24)/t2*14-;4*11-/m000000/s1
InChIKeyMPOIHNDVQZVHTO-PBYWUPNJSA-N
XLogP26.88
TPSA462.94 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.61
LogP ≤ 526.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227894
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
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-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227923
6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227974
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-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228033

Frequently Asked Questions

What is the IUPAC name of tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 159634520) is tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one is Cc1cc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)nc(Cl)n1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is MPOIHNDVQZVHTO-PBYWUPNJSA-N. The full InChI is InChI=1S/C23H18ClF3N4O.C22H20ClN5O.C19H18Cl2N4O.3C19H20ClN5O/c1-13-17(23(25,26)27)12-28-22(29-13)30-14(2)19-11-15-7-6-10-18(24)20(15)21(32)31(19)16-8-4-3-5-9-16;1-13-12-25-22(24)27-20(13)26-14(2)18-11-15-7-6-10-17(23)19(15)21(29)28(18)16-8-4-3-5-9-16;1-10-8-16(24-19(21)22-10)23-11(2)15-9-12-4-3-5-14(20)17(12)18(26)25(15)13-6-7-13;3*1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13/h3-12,14H,1-2H3,(H,28,29,30);3-12,14H,1-2H3,(H3,24,25,26,27);3-5,8-9,11,13H,6-7H2,1-2H3,(H,22,23,24);3*3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24)/t2*14-;4*11-/m000000/s1.
What are the key properties of tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 2363.61 g/mol, XLogP of 26.88, 24 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one);3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159634520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).