5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde

C104H147ClF4N28O16S5 — CID 158369889

About 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde

5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde (PubChem CID 158369889) has the molecular formula C104H147ClF4N28O16S5 and a molecular weight of 2318.29 g/mol. Its IUPAC name is 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158369889
• Molecular Formula: C104H147ClF4N28O16S5
• Molecular Weight: 2318.29 g/mol
• Exact Mass: 2315.98
• IUPAC Name: 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCS(=O)(=O)Cl.CCCS(=O)(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCCS(=O)(=O)[O-].CCN(CC)CC.NCCS(=O)(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.NCCS(=O)(=O)O.Nc1nc2cc(-c3nn(Cc4ccc5c(c4)CCNC5)c4ncnc(N)c34)ccc2o1.O=CC(F)(F)F.[2H]CF
• InChI: InChI=1S/C25H26N8O3S.C24H25N9O3S.C22H20N8O.C16H36N.C6H15N.C3H7ClO2S.C3H8O3S.C2HF3O.C2H7NO3S.CH3F/c1-2-9-37(34,35)32-8-7-16-10-15(3-4-18(16)13-32)12-33-24-21(23(26)28-14-29-24)22(31-33)17-5-6-20-19(11-17)30-25(27)36-20;25-6-8-37(34,35)32-7-5-15-9-14(1-2-17(15)12-32)11-33-23-20(22(26)28-13-29-23)21(31-33)16-3-4-19-18(10-16)30-24(27)36-19;23-20-18-19(14-3-4-17-16(8-14)28-22(24)31-17)29-30(21(18)27-11-26-20)10-12-1-2-15-9-25-6-5-13(15)7-12;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-7(5-2)6-3;2*1-2-3-7(4,5)6;3-2(4,5)1-6;3-1-2-7(4,5)6;1-2/h3-6,10-11,14H,2,7-9,12-13H2,1H3,(H2,27,30)(H2,26,28,29);1-4,9-10,13H,5-8,11-12,25H2,(H2,27,30)(H2,26,28,29);1-4,7-8,11,25H,5-6,9-10H2,(H2,24,28)(H2,23,26,27);5-16H2,1-4H3;4-6H2,1-3H3;2-3H2,1H3;2-3H2,1H3,(H,4,5,6);1H;1-3H2,(H,4,5,6);1H3/q;;;+1;;;;;;/p-1/i;;;;;;;;;1D
• InChIKey: SLXQKOCGJRNBRO-FZKYESRFSA-M
• XLogP: 14.36
• TPSA: 669.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.29
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde (CID 158369889) is 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde is CCCC[N+](CCCC)(CCCC)CCCC.CCCS(=O)(=O)Cl.CCCS(=O)(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCCS(=O)(=O)[O-].CCN(CC)CC.NCCS(=O)(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.NCCS(=O)(=O)O.Nc1nc2cc(-c3nn(Cc4ccc5c(c4)CCNC5)c4ncnc(N)c34)ccc2o1.O=CC(F)(F)F.[2H]CF.

What is the InChIKey of 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde?

The InChIKey is SLXQKOCGJRNBRO-FZKYESRFSA-M. The full InChI is InChI=1S/C25H26N8O3S.C24H25N9O3S.C22H20N8O.C16H36N.C6H15N.C3H7ClO2S.C3H8O3S.C2HF3O.C2H7NO3S.CH3F/c1-2-9-37(34,35)32-8-7-16-10-15(3-4-18(16)13-32)12-33-24-21(23(26)28-14-29-24)22(31-33)17-5-6-20-19(11-17)30-25(27)36-20;25-6-8-37(34,35)32-7-5-15-9-14(1-2-17(15)12-32)11-33-23-20(22(26)28-13-29-23)21(31-33)16-3-4-19-18(10-16)30-24(27)36-19;23-20-18-19(14-3-4-17-16(8-14)28-22(24)31-17)29-30(21(18)27-11-26-20)10-12-1-2-15-9-25-6-5-13(15)7-12;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-7(5-2)6-3;2*1-2-3-7(4,5)6;3-2(4,5)1-6;3-1-2-7(4,5)6;1-2/h3-6,10-11,14H,2,7-9,12-13H2,1H3,(H2,27,30)(H2,26,28,29);1-4,9-10,13H,5-8,11-12,25H2,(H2,27,30)(H2,26,28,29);1-4,7-8,11,25H,5-6,9-10H2,(H2,24,28)(H2,23,26,27);5-16H2,1-4H3;4-6H2,1-3H3;2-3H2,1H3;2-3H2,1H3,(H,4,5,6);1H;1-3H2,(H,4,5,6);1H3/q;;;+1;;;;;;/p-1/i;;;;;;;;;1D.

What are the key properties of 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde?

5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde has a molecular weight of 2318.29 g/mol, XLogP of 14.36, 36 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-[[2-(2-aminoethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2-aminoethanesulfonic acid;5-[4-amino-1-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;deuterio(fluoro)methane;N,N-diethylethanamine;propane-1-sulfonate;propane-1-sulfonyl chloride;tetrabutylazanium;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158369889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).