3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride

C100H150Br2Cl8N26O11 — CID 158894055

About 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride

3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride (PubChem CID 158894055) has the molecular formula C100H150Br2Cl8N26O11 and a molecular weight of 2335.90 g/mol. Its IUPAC name is 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride
• PubChem CID: 158894055
• Molecular Formula: C100H150Br2Cl8N26O11
• Molecular Weight: 2335.90 g/mol
• Exact Mass: 2328.79
• IUPAC Name: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1.CN(C)CCN.CN(C)CCNC(=O)N(c1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.CN(C)CCNC(=O)N(c1ccc(Cl)cc1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1.CN(C)CCNC(=O)N(c1ccc(Cl)cc1)C1CCNCC1.CO.Cl.Cl.Clc1ncnc2n[nH]c(Br)c12.Nc1ccc(Cl)cc1
• InChI: InChI=1S/C21H26BrClN8O.C21H33ClN4O3.C16H25ClN4O.C16H23ClN2O2.C10H17NO3.C6H6ClN.C5H2BrClN4.C4H12N2.CH4O.2ClH/c1-29(2)12-9-24-21(32)31(15-5-3-14(23)4-6-15)16-7-10-30(11-8-16)20-17-18(22)27-28-19(17)25-13-26-20;1-21(2,3)29-20(28)25-13-10-18(11-14-25)26(17-8-6-16(22)7-9-17)19(27)23-12-15-24(4)5;1-20(2)12-11-19-16(22)21(15-7-9-18-10-8-15)14-5-3-13(17)4-6-14;1-16(2,3)21-15(20)19-10-8-14(9-11-19)18-13-6-4-12(17)5-7-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6(8)4-2-5;6-3-2-4(7)8-1-9-5(2)11-10-3;1-6(2)4-3-5;1-2;;/h3-6,13,16H,7-12H2,1-2H3,(H,24,32)(H,25,26,27,28);6-9,18H,10-15H2,1-5H3,(H,23,27);3-6,15,18H,7-12H2,1-2H3,(H,19,22);4-7,14,18H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,8H2;1H,(H,8,9,10,11);3-5H2,1-2H3;2H,1H3;2*1H
• InChIKey: VZPRIIGBSYUZKJ-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 424.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.90
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride?

The IUPAC name of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride (CID 158894055) is 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride.

What is the SMILES notation for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride?

The canonical SMILES for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1.CN(C)CCN.CN(C)CCNC(=O)N(c1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.CN(C)CCNC(=O)N(c1ccc(Cl)cc1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1.CN(C)CCNC(=O)N(c1ccc(Cl)cc1)C1CCNCC1.CO.Cl.Cl.Clc1ncnc2n[nH]c(Br)c12.Nc1ccc(Cl)cc1.

What is the InChIKey of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride?

The InChIKey is VZPRIIGBSYUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClN8O.C21H33ClN4O3.C16H25ClN4O.C16H23ClN2O2.C10H17NO3.C6H6ClN.C5H2BrClN4.C4H12N2.CH4O.2ClH/c1-29(2)12-9-24-21(32)31(15-5-3-14(23)4-6-15)16-7-10-30(11-8-16)20-17-18(22)27-28-19(17)25-13-26-20;1-21(2,3)29-20(28)25-13-10-18(11-14-25)26(17-8-6-16(22)7-9-17)19(27)23-12-15-24(4)5;1-20(2)12-11-19-16(22)21(15-7-9-18-10-8-15)14-5-3-13(17)4-6-14;1-16(2,3)21-15(20)19-10-8-14(9-11-19)18-13-6-4-12(17)5-7-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-1-3-6(8)4-2-5;6-3-2-4(7)8-1-9-5(2)11-10-3;1-6(2)4-3-5;1-2;;/h3-6,13,16H,7-12H2,1-2H3,(H,24,32)(H,25,26,27,28);6-9,18H,10-15H2,1-5H3,(H,23,27);3-6,15,18H,7-12H2,1-2H3,(H,19,22);4-7,14,18H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,8H2;1H,(H,8,9,10,11);3-5H2,1-2H3;2H,1H3;2*1H.

What are the key properties of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride?

3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride has a molecular weight of 2335.90 g/mol, XLogP of 18.89, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;1-[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]urea;tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-N-[2-(dimethylamino)ethylcarbamoyl]anilino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-chloroaniline;1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-1-piperidin-4-ylurea;N',N'-dimethylethane-1,2-diamine;methanol;dihydrochloride is sourced from PubChem (CID 158894055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).