3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C126H114Cl2F3IN32O6 — CID 160584474

About 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 160584474) has the molecular formula C126H114Cl2F3IN32O6 and a molecular weight of 2427.32 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
• PubChem CID: 160584474
• Molecular Formula: C126H114Cl2F3IN32O6
• Molecular Weight: 2427.32 g/mol
• Exact Mass: 2424.80
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
• SMILES: C[C@H](Cc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1C(N)=O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1ncnc(N)c1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H23F3N6O.C27H25N7O2.C25H22ClN7O.C24H23N7O.C23H21ClIN5O/c1-16(11-21-24(27(28,29)30)25(31)33-15-32-21)22-12-17-7-6-10-20(18-13-34-35(2)14-18)23(17)26(37)36(22)19-8-4-3-5-9-19;1-16(11-22-21(25(28)35)14-30-27(29)32-22)23-12-17-7-6-10-20(18-13-31-33(2)15-18)24(17)26(36)34(23)19-8-4-3-5-9-19;1-15(30-23-20(26)13-28-25(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18;1-14(8-20-16(10-25)11-27-24(26)29-20)21-9-15-4-3-5-19(17-12-28-30(2)13-17)22(15)23(32)31(21)18-6-7-18;1-13(8-19-18(25)11-26-23(24)28-19)20-9-14-4-3-5-17(15-10-27-29(2)12-15)21(14)22(31)30(20)16-6-7-16/h3-10,12-16H,11H2,1-2H3,(H2,31,32,33);3-10,12-16H,11H2,1-2H3,(H2,28,35)(H2,29,30,32);3-15H,1-2H3,(H3,27,28,30,31);3-5,9,11-14,18H,6-8H2,1-2H3,(H2,26,27,29);3-5,9-13,16H,6-8H2,1-2H3/t2*16-;15-;14-;13-/m11011/s1
• InChIKey: RCFCTCFVHZSKAN-YPXOQWQFSA-N
• XLogP: 21.38
• TPSA: 510.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2427.32
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 160584474) is 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Cc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1C(N)=O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1ncnc(N)c1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

The InChIKey is RCFCTCFVHZSKAN-YPXOQWQFSA-N. The full InChI is InChI=1S/C27H23F3N6O.C27H25N7O2.C25H22ClN7O.C24H23N7O.C23H21ClIN5O/c1-16(11-21-24(27(28,29)30)25(31)33-15-32-21)22-12-17-7-6-10-20(18-13-34-35(2)14-18)23(17)26(37)36(22)19-8-4-3-5-9-19;1-16(11-22-21(25(28)35)14-30-27(29)32-22)23-12-17-7-6-10-20(18-13-31-33(2)15-18)24(17)26(36)34(23)19-8-4-3-5-9-19;1-15(30-23-20(26)13-28-25(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18;1-14(8-20-16(10-25)11-27-24(26)29-20)21-9-15-4-3-5-19(17-12-28-30(2)13-17)22(15)23(32)31(21)18-6-7-18;1-13(8-19-18(25)11-26-23(24)28-19)20-9-14-4-3-5-17(15-10-27-29(2)12-15)21(14)22(31)30(20)16-6-7-16/h3-10,12-16H,11H2,1-2H3,(H2,31,32,33);3-10,12-16H,11H2,1-2H3,(H2,28,35)(H2,29,30,32);3-15H,1-2H3,(H3,27,28,30,31);3-5,9,11-14,18H,6-8H2,1-2H3,(H2,26,27,29);3-5,9-13,16H,6-8H2,1-2H3/t2*16-;15-;14-;13-/m11011/s1.

What are the key properties of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 2427.32 g/mol, XLogP of 21.38, 26 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;3-[(2R)-1-[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-chloro-5-iodopyrimidin-4-yl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 160584474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).