azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate

C102H177BBrN21O11PdSSi2 — CID 167542934

About azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate

azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate (PubChem CID 167542934) has the molecular formula C102H177BBrN21O11PdSSi2 and a molecular weight of 2159.05 g/mol. Its IUPAC name is azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate.

Molecular Properties

• Compound Name: azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate
• PubChem CID: 167542934
• Molecular Formula: C102H177BBrN21O11PdSSi2
• Molecular Weight: 2159.05 g/mol
• Exact Mass: 2156.15
• IUPAC Name: azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate
• SMILES: C1CCOC1.C=S.CB(O)O.CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(Br)cn4COCC[Si](C)(C)C)CC2)CC1.Cc1c[nH]c2ncnc(CC3CCC(N4CCNCC4)CC3)c12.Cc1cn(CO)c2ncnc(CC3CCC(N4CCNCC4)CC3)c12.Cc1cn(COCC[Si](C)(C)C)c2ncnc(CC3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)c12.N.O.[CH3-].[CH3-].[Pd+2]
• InChI: InChI=1S/C29H49N5O3Si.C28H46BrN5O3Si.C19H29N5O.C18H27N5.C4H8O.CH5BO2.CH2S.2CH3.H3N.H2O.Pd/c1-22-19-34(21-36-16-17-38(5,6)7)27-26(22)25(30-20-31-27)18-23-8-10-24(11-9-23)32-12-14-33(15-13-32)28(35)37-29(2,3)4;1-28(2,3)37-27(35)33-13-11-32(12-14-33)22-9-7-21(8-10-22)17-24-25-23(29)18-34(26(25)31-19-30-24)20-36-15-16-38(4,5)6;1-14-11-24(13-25)19-18(14)17(21-12-22-19)10-15-2-4-16(5-3-15)23-8-6-20-7-9-23;1-13-11-20-18-17(13)16(21-12-22-18)10-14-2-4-15(5-3-14)23-8-6-19-7-9-23;1-2-4-5-3-1;1-2(3)4;1-2;;;;;/h19-20,23-24H,8-18,21H2,1-7H3;18-19,21-22H,7-17,20H2,1-6H3;11-12,15-16,20,25H,2-10,13H2,1H3;11-12,14-15,19H,2-10H2,1H3,(H,20,21,22);1-4H2;3-4H,1H3;1H2;3*1H3;1H2;/q;;;;;;;2*-1;;;+2
• InChIKey: QUBLDNZCHYRQGA-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 384.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2159.05
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate?

The IUPAC name of azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate (CID 167542934) is azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate.

What is the SMILES notation for azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate?

The canonical SMILES for azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate is C1CCOC1.C=S.CB(O)O.CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(Br)cn4COCC[Si](C)(C)C)CC2)CC1.Cc1c[nH]c2ncnc(CC3CCC(N4CCNCC4)CC3)c12.Cc1cn(CO)c2ncnc(CC3CCC(N4CCNCC4)CC3)c12.Cc1cn(COCC[Si](C)(C)C)c2ncnc(CC3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)c12.N.O.[CH3-].[CH3-].[Pd+2].

What is the InChIKey of azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate?

The InChIKey is QUBLDNZCHYRQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O3Si.C28H46BrN5O3Si.C19H29N5O.C18H27N5.C4H8O.CH5BO2.CH2S.2CH3.H3N.H2O.Pd/c1-22-19-34(21-36-16-17-38(5,6)7)27-26(22)25(30-20-31-27)18-23-8-10-24(11-9-23)32-12-14-33(15-13-32)28(35)37-29(2,3)4;1-28(2,3)37-27(35)33-13-11-32(12-14-33)22-9-7-21(8-10-22)17-24-25-23(29)18-34(26(25)31-19-30-24)20-36-15-16-38(4,5)6;1-14-11-24(13-25)19-18(14)17(21-12-22-19)10-15-2-4-16(5-3-15)23-8-6-20-7-9-23;1-13-11-20-18-17(13)16(21-12-22-18)10-14-2-4-15(5-3-14)23-8-6-19-7-9-23;1-2-4-5-3-1;1-2(3)4;1-2;;;;;/h19-20,23-24H,8-18,21H2,1-7H3;18-19,21-22H,7-17,20H2,1-6H3;11-12,15-16,20,25H,2-10,13H2,1H3;11-12,14-15,19H,2-10H2,1H3,(H,20,21,22);1-4H2;3-4H,1H3;1H2;3*1H3;1H2;/q;;;;;;;2*-1;;;+2.

What are the key properties of azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate?

azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate has a molecular weight of 2159.05 g/mol, XLogP of 16.57, 23 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tert-butyl 4-[4-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;carbanide;methanethione;methylboronic acid;5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-methyl-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol;oxolane;palladium(2+);hydrate is sourced from PubChem (CID 167542934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).