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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol

C150H241BBrN25O17Si3 — CID 159634242

About 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol

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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol (PubChem CID 159634242) has the molecular formula C150H241BBrN25O17Si3 and a molecular weight of 2841.71 g/mol. Its IUPAC name is 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol.

Molecular Properties

• Compound Name: 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
• PubChem CID: 159634242
• Molecular Formula: C150H241BBrN25O17Si3
• Molecular Weight: 2841.71 g/mol
• Exact Mass: 2838.73
• IUPAC Name: 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
• SMILES: CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(Br)cn4COCC[Si](C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(C3=CCOCC3)cn4COCC[Si](C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(C3CCOCC3)cn4COCC[Si](C)(C)C)CC2)CC1.CC1(C)OB(C2=CCOCC2)OC1(C)C.OCn1cc(C2CCOCC2)c2c(CC3CCC(N4CCNCC4)CC3)ncnc21.c1nc(CC2CCC(N3CCNCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
• InChI: InChI=1S/C33H55N5O4Si.C33H53N5O4Si.C28H46BrN5O3Si.C23H35N5O2.C22H33N5O.C11H19BO3/c2*1-33(2,3)42-32(39)37-15-13-36(14-16-37)27-9-7-25(8-10-27)21-29-30-28(26-11-17-40-18-12-26)22-38(31(30)35-23-34-29)24-41-19-20-43(4,5)6;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;29-16-28-14-20(18-5-11-30-12-6-18)22-21(25-15-26-23(22)28)13-17-1-3-19(4-2-17)27-9-7-24-8-10-27;1-3-18(27-9-7-23-8-10-27)4-2-16(1)13-20-21-19(17-5-11-28-12-6-17)14-24-22(21)26-15-25-20;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h22-23,25-27H,7-21,24H2,1-6H3;11,22-23,25,27H,7-10,12-21,24H2,1-6H3;18-19,21-22H,7-17,20H2,1-6H3;14-15,17-19,24,29H,1-13,16H2;14-18,23H,1-13H2,(H,24,25,26);5H,6-8H2,1-4H3
• InChIKey: MPNMQNZSBFKHHF-UHFFFAOYSA-N
• XLogP: 25.76
• TPSA: 405.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2841.71
LogP ≤ 5	25.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

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 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?

The IUPAC name of 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol (CID 159634242) is 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol.

What is the SMILES notation for 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?

The canonical SMILES for 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol is CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(Br)cn4COCC[Si](C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(C3=CCOCC3)cn4COCC[Si](C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(C2CCC(Cc3ncnc4c3c(C3CCOCC3)cn4COCC[Si](C)(C)C)CC2)CC1.CC1(C)OB(C2=CCOCC2)OC1(C)C.OCn1cc(C2CCOCC2)c2c(CC3CCC(N4CCNCC4)CC3)ncnc21.c1nc(CC2CCC(N3CCNCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1.

What is the InChIKey of 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?

The InChIKey is MPNMQNZSBFKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N5O4Si.C33H53N5O4Si.C28H46BrN5O3Si.C23H35N5O2.C22H33N5O.C11H19BO3/c2*1-33(2,3)42-32(39)37-15-13-36(14-16-37)27-9-7-25(8-10-27)21-29-30-28(26-11-17-40-18-12-26)22-38(31(30)35-23-34-29)24-41-19-20-43(4,5)6;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;29-16-28-14-20(18-5-11-30-12-6-18)22-21(25-15-26-23(22)28)13-17-1-3-19(4-2-17)27-9-7-24-8-10-27;1-3-18(27-9-7-23-8-10-27)4-2-16(1)13-20-21-19(17-5-11-28-12-6-17)14-24-22(21)26-15-25-20;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h22-23,25-27H,7-21,24H2,1-6H3;11,22-23,25,27H,7-10,12-21,24H2,1-6H3;18-19,21-22H,7-17,20H2,1-6H3;14-15,17-19,24,29H,1-13,16H2;14-18,23H,1-13H2,(H,24,25,26);5H,6-8H2,1-4H3.

What are the key properties of 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?

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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol has a molecular weight of 2841.71 g/mol, XLogP of 25.76, 36 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(3,6-dihydro-2H-pyran-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexyl]piperazine-1-carboxylate;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine;[5-(oxan-4-yl)-4-[(4-piperazin-1-ylcyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methanol is sourced from PubChem (CID 159634242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).