tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride

C83H106Cl2N24O13S4 — CID 161390779

About tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride (PubChem CID 161390779) has the molecular formula C83H106Cl2N24O13S4 and a molecular weight of 1847.09 g/mol. Its IUPAC name is tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride
• PubChem CID: 161390779
• Molecular Formula: C83H106Cl2N24O13S4
• Molecular Weight: 1847.09 g/mol
• Exact Mass: 1844.66
• IUPAC Name: tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1cccc(N(C)S(C)(=O)=O)n1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(N(C)S(C)(=O)=O)n1.CSc1ncc2c(=O)n(C(C)C)n(-c3cccc(N(C)S(C)(=O)=O)n3)c2n1.Cl.Cl
• InChI: InChI=1S/C29H36N8O5S.C24H28N8O3S.C16H20N6O3S2.C14H20N2O2.2ClH/c1-18(2)36-26(38)22-16-30-27(33-25(22)37(36)24-10-8-9-23(32-24)34(6)43(7,40)41)31-21-12-11-20-17-35(14-13-19(20)15-21)28(39)42-29(3,4)5;1-15(2)31-23(33)19-14-26-24(27-18-9-8-17-13-25-11-10-16(17)12-18)29-22(19)32(31)21-7-5-6-20(28-21)30(3)36(4,34)35;1-10(2)21-15(23)11-9-17-16(26-4)19-14(11)22(21)13-8-6-7-12(18-13)20(3)27(5,24)25;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;;/h8-12,15-16,18H,13-14,17H2,1-7H3,(H,30,31,33);5-9,12,14-15,25H,10-11,13H2,1-4H3,(H,26,27,29);6-10H,1-5H3;4-5,8H,6-7,9,15H2,1-3H3;2*1H
• InChIKey: KUCLLBQUGYHBHJ-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 430.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.09
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride?

The IUPAC name of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride (CID 161390779) is tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride.

What is the SMILES notation for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride?

The canonical SMILES for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride is CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1cccc(N(C)S(C)(=O)=O)n1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(N(C)S(C)(=O)=O)n1.CSc1ncc2c(=O)n(C(C)C)n(-c3cccc(N(C)S(C)(=O)=O)n3)c2n1.Cl.Cl.

What is the InChIKey of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride?

The InChIKey is KUCLLBQUGYHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O5S.C24H28N8O3S.C16H20N6O3S2.C14H20N2O2.2ClH/c1-18(2)36-26(38)22-16-30-27(33-25(22)37(36)24-10-8-9-23(32-24)34(6)43(7,40)41)31-21-12-11-20-17-35(14-13-19(20)15-21)28(39)42-29(3,4)5;1-15(2)31-23(33)19-14-26-24(27-18-9-8-17-13-25-11-10-16(17)12-18)29-22(19)32(31)21-7-5-6-20(28-21)30(3)36(4,34)35;1-10(2)21-15(23)11-9-17-16(26-4)19-14(11)22(21)13-8-6-7-12(18-13)20(3)27(5,24)25;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;;/h8-12,15-16,18H,13-14,17H2,1-7H3,(H,30,31,33);5-9,12,14-15,25H,10-11,13H2,1-4H3,(H,26,27,29);6-10H,1-5H3;4-5,8H,6-7,9,15H2,1-3H3;2*1H.

What are the key properties of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride?

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride has a molecular weight of 1847.09 g/mol, XLogP of 11.42, 17 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 161390779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).