3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C101H150BBr3ClN35O13Si2 — CID 159082991

About 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159082991) has the molecular formula C101H150BBr3ClN35O13Si2 and a molecular weight of 2404.69 g/mol. Its IUPAC name is 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 159082991
• Molecular Formula: C101H150BBr3ClN35O13Si2
• Molecular Weight: 2404.69 g/mol
• Exact Mass: 2399.90
• IUPAC Name: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(-c2ccnc(N)c2)nn3COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(Br)nn3COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCO.Clc1ncnc2n[nH]c(Br)c12.Nc1cc(-c2[nH]nc3ncnc(N4CCCCC4)c23)ccn1
• InChI: InChI=1S/C25H38N8O3Si.C20H33BrN6O3Si.C15H17N7.C14H19BrN6O2.C11H17BN2O2.C9H18N2O2.C5H2BrClN4.C2H6O/c1-25(2,3)36-24(34)32-11-9-31(10-12-32)22-20-21(18-7-8-27-19(26)15-18)30-33(23(20)29-16-28-22)17-35-13-14-37(4,5)6;1-20(2,3)30-19(28)26-9-7-25(8-10-26)17-15-16(21)24-27(18(15)23-13-22-17)14-29-11-12-31(4,5)6;16-11-8-10(4-5-17-11)13-12-14(21-20-13)18-9-19-15(12)22-6-2-1-3-7-22;1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-9-10(15)18-19-11(9)16-8-17-12;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-2-4(7)8-1-9-5(2)11-10-3;1-2-3/h7-8,15-16H,9-14,17H2,1-6H3,(H2,26,27);13H,7-12,14H2,1-6H3;4-5,8-9H,1-3,6-7H2,(H2,16,17)(H,18,19,20,21);8H,4-7H2,1-3H3,(H,16,17,18,19);5-7H,1-4H3,(H2,13,14);10H,4-7H2,1-3H3;1H,(H,8,9,10,11);3H,2H2,1H3
• InChIKey: KBBZGRWYNIEDNH-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 567.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.69
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159082991) is 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(-c2ccnc(N)c2)nn3COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(Br)nn3COCC[Si](C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCO.Clc1ncnc2n[nH]c(Br)c12.Nc1cc(-c2[nH]nc3ncnc(N4CCCCC4)c23)ccn1.

What is the InChIKey of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is KBBZGRWYNIEDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O3Si.C20H33BrN6O3Si.C15H17N7.C14H19BrN6O2.C11H17BN2O2.C9H18N2O2.C5H2BrClN4.C2H6O/c1-25(2,3)36-24(34)32-11-9-31(10-12-32)22-20-21(18-7-8-27-19(26)15-18)30-33(23(20)29-16-28-22)17-35-13-14-37(4,5)6;1-20(2,3)30-19(28)26-9-7-25(8-10-26)17-15-16(21)24-27(18(15)23-13-22-17)14-29-11-12-31(4,5)6;16-11-8-10(4-5-17-11)13-12-14(21-20-13)18-9-19-15(12)22-6-2-1-3-7-22;1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-9-10(15)18-19-11(9)16-8-17-12;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-2-4(7)8-1-9-5(2)11-10-3;1-2-3/h7-8,15-16H,9-14,17H2,1-6H3,(H2,26,27);13H,7-12,14H2,1-6H3;4-5,8-9H,1-3,6-7H2,(H2,16,17)(H,18,19,20,21);8H,4-7H2,1-3H3,(H,16,17,18,19);5-7H,1-4H3,(H2,13,14);10H,4-7H2,1-3H3;1H,(H,8,9,10,11);3H,2H2,1H3.

What are the key properties of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 2404.69 g/mol, XLogP of 15.52, 17 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;tert-butyl 4-[3-(2-amino-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;4-(4-piperidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159082991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).