2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C119H129BrN28O30 — CID 161076877

About 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161076877) has the molecular formula C119H129BrN28O30 and a molecular weight of 2511.41 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161076877
• Molecular Formula: C119H129BrN28O30
• Molecular Weight: 2511.41 g/mol
• Exact Mass: 2508.86
• IUPAC Name: 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)CBr.CCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)c([N+](=O)[O-])c1)nn2C1CCN(CC(=O)NCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)c([N+](=O)[O-])c1)nn2C1CCN(CC(=O)O)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)c([N+](=O)[O-])c1)nn2C1CCNCC1
• InChI: InChI=1S/C47H51N11O13.C24H23N7O5.C22H21N7O3.C20H23N3O7.C6H11BrO2/c48-43-41-42(29-9-11-35(34(25-29)58(65)66)71-31-5-2-1-3-6-31)54-57(44(41)52-28-51-43)30-13-17-55(18-14-30)26-38(60)49-15-19-67-21-23-69-24-22-68-20-16-50-39(61)27-70-36-8-4-7-32-40(36)47(64)56(46(32)63)33-10-12-37(59)53-45(33)62;25-23-21-22(15-6-7-19(18(12-15)31(34)35)36-17-4-2-1-3-5-17)28-30(24(21)27-14-26-23)16-8-10-29(11-9-16)13-20(32)33;23-21-19-20(27-28(22(19)26-13-25-21)15-8-10-24-11-9-15)14-6-7-18(17(12-14)29(30)31)32-16-4-2-1-3-5-16;1-2-9-29-10-8-21-16(25)11-30-14-5-3-4-12-17(14)20(28)23(19(12)27)13-6-7-15(24)22-18(13)26;1-6(2,3)9-5(8)4-7/h1-9,11,25,28,30,33H,10,12-24,26-27H2,(H,49,60)(H,50,61)(H2,48,51,52)(H,53,59,62);1-7,12,14,16H,8-11,13H2,(H,32,33)(H2,25,26,27);1-7,12-13,15,24H,8-11H2,(H2,23,25,26);3-5,13H,2,6-11H2,1H3,(H,21,25)(H,22,24,26);4H2,1-3H3
• InChIKey: UFJXVTVCCWVUGX-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 757.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 47
• Rotatable Bonds: 45
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2511.41
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 161076877) is 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)CBr.CCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)c([N+](=O)[O-])c1)nn2C1CCN(CC(=O)NCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)c([N+](=O)[O-])c1)nn2C1CCN(CC(=O)O)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)c([N+](=O)[O-])c1)nn2C1CCNCC1.

What is the InChIKey of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UFJXVTVCCWVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N11O13.C24H23N7O5.C22H21N7O3.C20H23N3O7.C6H11BrO2/c48-43-41-42(29-9-11-35(34(25-29)58(65)66)71-31-5-2-1-3-6-31)54-57(44(41)52-28-51-43)30-13-17-55(18-14-30)26-38(60)49-15-19-67-21-23-69-24-22-68-20-16-50-39(61)27-70-36-8-4-7-32-40(36)47(64)56(46(32)63)33-10-12-37(59)53-45(33)62;25-23-21-22(15-6-7-19(18(12-15)31(34)35)36-17-4-2-1-3-5-17)28-30(24(21)27-14-26-23)16-8-10-29(11-9-16)13-20(32)33;23-21-19-20(27-28(22(19)26-13-25-21)15-8-10-24-11-9-15)14-6-7-18(17(12-14)29(30)31)32-16-4-2-1-3-5-16;1-2-9-29-10-8-21-16(25)11-30-14-5-3-4-12-17(14)20(28)23(19(12)27)13-6-7-15(24)22-18(13)26;1-6(2,3)9-5(8)4-7/h1-9,11,25,28,30,33H,10,12-24,26-27H2,(H,49,60)(H,50,61)(H2,48,51,52)(H,53,59,62);1-7,12,14,16H,8-11,13H2,(H,32,33)(H2,25,26,27);1-7,12-13,15,24H,8-11H2,(H2,23,25,26);3-5,13H,2,6-11H2,1H3,(H,21,25)(H,22,24,26);4H2,1-3H3.

What are the key properties of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2511.41 g/mol, XLogP of 11.11, 45 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetic acid;2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide;tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(2-propoxyethyl)acetamide;3-(3-nitro-4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161076877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).