tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C113H159B2IN32O12S2 — CID 165012254

About tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 165012254) has the molecular formula C113H159B2IN32O12S2 and a molecular weight of 2370.39 g/mol. Its IUPAC name is tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 165012254
• Molecular Formula: C113H159B2IN32O12S2
• Molecular Weight: 2370.39 g/mol
• Exact Mass: 2369.15
• IUPAC Name: tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CC(C)I.CC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)ncc3c(=O)n2C(C)C)cn1.CC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)cn1.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CSc1ncc2c(=O)n(C(C)C)[nH]c2n1.CSc1ncc2c(=O)n(C(C)C)n(-c3cnn(C(C)C)c3)c2n1
• InChI: InChI=1S/C28H36N8O3.C23H28N8O.C15H20N6OS.C14H20N2O2.C12H21BN2O2.C9H15BN2O2.C9H12N4OS.C3H7I/c1-17(2)34-16-22(13-30-34)36-24-23(25(37)35(36)18(3)4)14-29-26(32-24)31-21-9-8-20-15-33(11-10-19(20)12-21)27(38)39-28(5,6)7;1-14(2)29-13-19(11-26-29)31-21-20(22(32)30(31)15(3)4)12-25-23(28-21)27-18-6-5-17-10-24-8-7-16(17)9-18;1-9(2)19-8-11(6-17-19)21-13-12(7-16-15(18-13)23-5)14(22)20(21)10(3)4;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(2)13-8(14)6-4-10-9(15-3)11-7(6)12-13;1-3(2)4/h8-9,12-14,16-18H,10-11,15H2,1-7H3,(H,29,31,32);5-6,9,11-15,24H,7-8,10H2,1-4H3,(H,25,27,28);6-10H,1-5H3;4-5,8H,6-7,9,15H2,1-3H3;7-9H,1-6H3;5-6H,1-4H3,(H,11,12);4-5H,1-3H3,(H,10,11,12);3H,1-2H3
• InChIKey: JWOKXEXUMGTBFP-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 479.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.39
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 165012254) is tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CC(C)I.CC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)ncc3c(=O)n2C(C)C)cn1.CC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)cn1.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CSc1ncc2c(=O)n(C(C)C)[nH]c2n1.CSc1ncc2c(=O)n(C(C)C)n(-c3cnn(C(C)C)c3)c2n1.

What is the InChIKey of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is JWOKXEXUMGTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3.C23H28N8O.C15H20N6OS.C14H20N2O2.C12H21BN2O2.C9H15BN2O2.C9H12N4OS.C3H7I/c1-17(2)34-16-22(13-30-34)36-24-23(25(37)35(36)18(3)4)14-29-26(32-24)31-21-9-8-20-15-33(11-10-19(20)12-21)27(38)39-28(5,6)7;1-14(2)29-13-19(11-26-29)31-21-20(22(32)30(31)15(3)4)12-25-23(28-21)27-18-6-5-17-10-24-8-7-16(17)9-18;1-9(2)19-8-11(6-17-19)21-13-12(7-16-15(18-13)23-5)14(22)20(21)10(3)4;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(2)13-8(14)6-4-10-9(15-3)11-7(6)12-13;1-3(2)4/h8-9,12-14,16-18H,10-11,15H2,1-7H3,(H,29,31,32);5-6,9,11-15,24H,7-8,10H2,1-4H3,(H,25,27,28);6-10H,1-5H3;4-5,8H,6-7,9,15H2,1-3H3;7-9H,1-6H3;5-6H,1-4H3,(H,11,12);4-5H,1-3H3,(H,10,11,12);3H,1-2H3.

What are the key properties of tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 2370.39 g/mol, XLogP of 19.26, 19 rotatable bonds, 6 hydrogen bond donors, and 42 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-[[3-oxo-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-iodopropane;6-methylsulfanyl-2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-2-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 165012254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).