tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C77H84BCl3IN17O10 — CID 158989484

About tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine

tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158989484) has the molecular formula C77H84BCl3IN17O10 and a molecular weight of 1651.70 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158989484
• Molecular Formula: C77H84BCl3IN17O10
• Molecular Weight: 1651.70 g/mol
• Exact Mass: 1649.48
• IUPAC Name: tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(Oc3ccccc3)c(Cl)c2)OC1(C)C.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)c(Cl)c3)c12.Nc1ncnc2n[nH]c(I)c12
• InChI: InChI=1S/C27H29ClN6O3.C18H20BClO3.C17H12ClN5O.C10H19NO3.C5H4IN5/c1-27(2,3)37-26(35)33-13-7-8-18(15-33)34-25-22(24(29)30-16-31-25)23(32-34)17-11-12-21(20(28)14-17)36-19-9-5-4-6-10-19;1-17(2)18(3,4)23-19(22-17)13-10-11-16(15(20)12-13)21-14-8-6-5-7-9-14;18-12-8-10(6-7-13(12)24-11-4-2-1-3-5-11)15-14-16(19)20-9-21-17(14)23-22-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3/h4-6,9-12,14,16,18H,7-8,13,15H2,1-3H3,(H2,29,30,31);5-12H,1-4H3;1-9H,(H3,19,20,21,22,23);8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11)
• InChIKey: JPZFZQYDXLCSNC-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 356.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.70
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 158989484) is tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(Oc3ccccc3)c(Cl)c2)OC1(C)C.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)c(Cl)c3)c12.Nc1ncnc2n[nH]c(I)c12.

What is the InChIKey of tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is JPZFZQYDXLCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3.C18H20BClO3.C17H12ClN5O.C10H19NO3.C5H4IN5/c1-27(2,3)37-26(35)33-13-7-8-18(15-33)34-25-22(24(29)30-16-31-25)23(32-34)17-11-12-21(20(28)14-17)36-19-9-5-4-6-10-19;1-17(2)18(3,4)23-19(22-17)13-10-11-16(15(20)12-13)21-14-8-6-5-7-9-14;18-12-8-10(6-7-13(12)24-11-4-2-1-3-5-11)15-14-16(19)20-9-21-17(14)23-22-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3/h4-6,9-12,14,16,18H,7-8,13,15H2,1-3H3,(H2,29,30,31);5-12H,1-4H3;1-9H,(H3,19,20,21,22,23);8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11).

What are the key properties of tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1651.70 g/mol, XLogP of 16.49, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-(3-chloro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;3-(3-chloro-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-(3-chloro-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158989484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).