2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one

C85H71Cl6F3N22O5 — CID 159445270

IUPAC2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN6O2.C22H17ClF3N5O.C21H17Cl2N5O.C19H16Cl2N6O/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15;1-12(29-21-28-11-15(19(27)30-21)22(24,25)26)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11/h3-13H,1-2H3,(H,26,31)(H3,25,27,28,29);2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H3,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H2,22,23,24,25,26)/t13-;2*12-;9-/m0000/s1
InChIKeyLSRKQPJLSNNGQZ-MBUZWJBESA-N
MW1750.36 g/mol
LogP18.08
Rot. Bonds17

About 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one

2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one (PubChem CID 159445270) has the molecular formula C85H71Cl6F3N22O5 and a molecular weight of 1750.36 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one
PubChem CID159445270
Molecular FormulaC85H71Cl6F3N22O5
Molecular Weight1750.36 g/mol
Exact Mass1746.41
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN6O2.C22H17ClF3N5O.C21H17Cl2N5O.C19H16Cl2N6O/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15;1-12(29-21-28-11-15(19(27)30-21)22(24,25)26)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11/h3-13H,1-2H3,(H,26,31)(H3,25,27,28,29);2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H3,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H2,22,23,24,25,26)/t13-;2*12-;9-/m0000/s1
InChIKeyLSRKQPJLSNNGQZ-MBUZWJBESA-N
XLogP18.08
TPSA375.08 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001750.36
LogP ≤ 518.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one with MolForge

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Related Compounds

Duvelisib
CID 50905713
Ipi-145;ink1197
CID 58008990
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]benzamide
CID 135156203
Duvelisib Hydrate
CID 137528190
US11466016, Example 71
CID 151962772
(S)-1-(3-(2-(1-((6-amino-5-cyanopyrimidin-4-yl)amino)ethyl)-5-chloro-4-oxoquinazolin-3(4H)-yl)phenyl)-3-(2-(trifluoromethyl)phenyl)urea
CID 118571536
8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 50905712
8-chloro-2-(4-fluorophenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 50905927
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 50905928
Duvelisib R enantiomer
CID 68353646
(S)-1-(3-(2-(1-((6-amino-5-cyanopyrimidin-4-yl)amino)ethyl)-5-chloro-4-oxoquinazolin-3(4H)-yl)phenyl)-3-(3-chloropyridin-4-yl)urea, trifluoroacetic acid salt
CID 118571856
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;7-dimethylphosphoryl-3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 172419741

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one (CID 159445270) is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one is CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one?
The InChIKey is LSRKQPJLSNNGQZ-MBUZWJBESA-N. The full InChI is InChI=1S/C23H21ClN6O2.C22H17ClF3N5O.C21H17Cl2N5O.C19H16Cl2N6O/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15;1-12(29-21-28-11-15(19(27)30-21)22(24,25)26)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11/h3-13H,1-2H3,(H,26,31)(H3,25,27,28,29);2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H3,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H2,22,23,24,25,26)/t13-;2*12-;9-/m0000/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one?
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one has a molecular weight of 1750.36 g/mol, XLogP of 18.08, 17 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one is sourced from PubChem (CID 159445270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).