2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C115H106Cl7F4N35O8 — CID 157428778

About 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 157428778) has the molecular formula C115H106Cl7F4N35O8 and a molecular weight of 2430.51 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 157428778
• Molecular Formula: C115H106Cl7F4N35O8
• Molecular Weight: 2430.51 g/mol
• Exact Mass: 2425.67
• IUPAC Name: 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-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)n3C3CC3)c12.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncnc2n[nH]c(C(N)=O)c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
• InChI: InChI=1S/C21H20ClN7O2.C20H18ClN7O2.C19H17ClF3N5O.C19H17ClN6O.C18H17Cl2N5O.C18H17ClFN5O/c1-10(26-18-16-17(20(30)23-2)27-28-19(16)25-9-24-18)14-8-11-4-3-5-13(22)15(11)21(31)29(14)12-6-7-12;1-9(25-18-15-16(17(22)29)26-27-19(15)24-8-23-18)13-7-10-3-2-4-12(21)14(10)20(30)28(13)11-5-6-11;1-9(26-16-12(19(21,22)23)8-25-18(24)27-16)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-10(24-17-12(8-21)9-23-19(22)25-17)15-7-11-3-2-4-14(20)16(11)18(27)26(15)13-5-6-13;1-9(22-15-8-14(21)23-18(20)24-15)13-7-10-3-2-4-12(19)16(10)17(26)25(13)11-5-6-11;1-9(23-16-13(20)8-22-18(21)24-16)14-7-10-3-2-4-12(19)15(10)17(26)25(14)11-5-6-11/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,30)(H2,24,25,26,27,28);2-4,7-9,11H,5-6H2,1H3,(H2,22,29)(H2,23,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H3,24,25,26,27);2-4,7,9-10,13H,5-6H2,1H3,(H3,22,23,24,25);2*2-4,7-9,11H,5-6H2,1H3,(H3,21,22,23,24)/t10-;2*9-;10-;2*9-/m000000/s1
• InChIKey: BQGXXYQUAOYBDR-QBTUAVMZSA-N
• XLogP: 21.94
• TPSA: 616.28 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.51
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 157428778) is 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-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-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-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)n3C3CC3)c12.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncnc2n[nH]c(C(N)=O)c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.

What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is BQGXXYQUAOYBDR-QBTUAVMZSA-N. The full InChI is InChI=1S/C21H20ClN7O2.C20H18ClN7O2.C19H17ClF3N5O.C19H17ClN6O.C18H17Cl2N5O.C18H17ClFN5O/c1-10(26-18-16-17(20(30)23-2)27-28-19(16)25-9-24-18)14-8-11-4-3-5-13(22)15(11)21(31)29(14)12-6-7-12;1-9(25-18-15-16(17(22)29)26-27-19(15)24-8-23-18)13-7-10-3-2-4-12(21)14(10)20(30)28(13)11-5-6-11;1-9(26-16-12(19(21,22)23)8-25-18(24)27-16)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-10(24-17-12(8-21)9-23-19(22)25-17)15-7-11-3-2-4-14(20)16(11)18(27)26(15)13-5-6-13;1-9(22-15-8-14(21)23-18(20)24-15)13-7-10-3-2-4-12(19)16(10)17(26)25(13)11-5-6-11;1-9(23-16-13(20)8-22-18(21)24-16)14-7-10-3-2-4-12(19)15(10)17(26)25(14)11-5-6-11/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,30)(H2,24,25,26,27,28);2-4,7-9,11H,5-6H2,1H3,(H2,22,29)(H2,23,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H3,24,25,26,27);2-4,7,9-10,13H,5-6H2,1H3,(H3,22,23,24,25);2*2-4,7-9,11H,5-6H2,1H3,(H3,21,22,23,24)/t10-;2*9-;10-;2*9-/m000000/s1.

What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 2430.51 g/mol, XLogP of 21.94, 26 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 157428778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).