2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C135H105Cl6F4N37O8 — CID 159094542

About 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 159094542) has the molecular formula C135H105Cl6F4N37O8 and a molecular weight of 2662.29 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 159094542
• Molecular Formula: C135H105Cl6F4N37O8
• Molecular Weight: 2662.29 g/mol
• Exact Mass: 2657.70
• IUPAC Name: 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CNC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2n[nH]c(C#N)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2n[nH]c(C(N)=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C24H20ClN7O2.C23H18ClN7O2.C23H16ClN7O.C22H17ClF3N5O.C22H17ClN6O.C21H17ClFN5O/c1-13(29-21-19-20(23(33)26-2)30-31-22(19)28-12-27-21)17-11-14-7-6-10-16(25)18(14)24(34)32(17)15-8-4-3-5-9-15;1-12(28-21-18-19(20(25)32)29-30-22(18)27-11-26-21)16-10-13-6-5-9-15(24)17(13)23(33)31(16)14-7-3-2-4-8-14;1-13(28-21-20-17(11-25)29-30-22(20)27-12-26-21)18-10-14-6-5-9-16(24)19(14)23(32)31(18)15-7-3-2-4-8-15;1-12(29-19-15(22(24,25)26)11-28-21(27)30-19)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-13(27-20-15(11-24)12-26-22(25)28-20)18-10-14-6-5-9-17(23)19(14)21(30)29(18)16-7-3-2-4-8-16;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/h3-13H,1-2H3,(H,26,33)(H2,27,28,29,30,31);2-12H,1H3,(H2,25,32)(H2,26,27,28,29,30);2-10,12-13H,1H3,(H2,26,27,28,29,30);2-12H,1H3,(H3,27,28,29,30);2-10,12-13H,1H3,(H3,25,26,27,28);2-12H,1H3,(H3,24,25,26,27)/t13-;12-;13-;12-;13-;12-/m000000/s1
• InChIKey: KCMQBFXJQJUGCE-XHZSDPNQSA-N
• XLogP: 25.38
• TPSA: 642.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2662.29
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 159094542) is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CNC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2n[nH]c(C#N)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2n[nH]c(C(N)=O)c12)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]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is KCMQBFXJQJUGCE-XHZSDPNQSA-N. The full InChI is InChI=1S/C24H20ClN7O2.C23H18ClN7O2.C23H16ClN7O.C22H17ClF3N5O.C22H17ClN6O.C21H17ClFN5O/c1-13(29-21-19-20(23(33)26-2)30-31-22(19)28-12-27-21)17-11-14-7-6-10-16(25)18(14)24(34)32(17)15-8-4-3-5-9-15;1-12(28-21-18-19(20(25)32)29-30-22(18)27-11-26-21)16-10-13-6-5-9-15(24)17(13)23(33)31(16)14-7-3-2-4-8-14;1-13(28-21-20-17(11-25)29-30-22(20)27-12-26-21)18-10-14-6-5-9-16(24)19(14)23(32)31(18)15-7-3-2-4-8-15;1-12(29-19-15(22(24,25)26)11-28-21(27)30-19)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-13(27-20-15(11-24)12-26-22(25)28-20)18-10-14-6-5-9-17(23)19(14)21(30)29(18)16-7-3-2-4-8-16;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/h3-13H,1-2H3,(H,26,33)(H2,27,28,29,30,31);2-12H,1H3,(H2,25,32)(H2,26,27,28,29,30);2-10,12-13H,1H3,(H2,26,27,28,29,30);2-12H,1H3,(H3,27,28,29,30);2-10,12-13H,1H3,(H3,25,26,27,28);2-12H,1H3,(H3,24,25,26,27)/t13-;12-;13-;12-;13-;12-/m000000/s1.

What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 2662.29 g/mol, XLogP of 25.38, 26 rotatable bonds, 14 hydrogen bond donors, and 40 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]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 159094542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).