tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide

C110H178Cl4I44N26O8-44 — CID 158143373

About tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide

tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide (PubChem CID 158143373) has the molecular formula C110H178Cl4I44N26O8-44 and a molecular weight of 7718.40 g/mol. Its IUPAC name is tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide
• PubChem CID: 158143373
• Molecular Formula: C110H178Cl4I44N26O8-44
• Molecular Weight: 7718.40 g/mol
• Exact Mass: 7715.13
• IUPAC Name: tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide
• SMILES: C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CN)cc1.CN1CCN(c2cc(N)nc(Cl)n2)CC1.CN1CCNCC1.Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Clc1cc(Cl)nc(Cl)n1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C37H59N7O4.C27H43N7.C27H45N3O4.C9H14ClN5.C5H12N2.C4HCl3N2.CH4.44HI/c1-28-25-32(42-23-21-41(8)22-24-42)40-33(39-28)38-26-29-15-17-30(18-16-29)27-43(34(45)47-36(2,3)4)19-12-20-44(31-13-10-9-11-14-31)35(46)48-37(5,6)7;1-22-19-26(34-17-15-33(2)16-18-34)32-27(31-22)30-21-24-11-9-23(10-12-24)20-28-13-6-14-29-25-7-4-3-5-8-25;1-26(2,3)33-24(31)29(20-22-15-13-21(19-28)14-16-22)17-10-18-30(23-11-8-7-9-12-23)25(32)34-27(4,5)6;1-14-2-4-15(5-3-14)8-6-7(11)12-9(10)13-8;1-7-4-2-6-3-5-7;5-2-1-3(6)9-4(7)8-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h15-18,25,31H,9-14,19-24,26-27H2,1-8H3,(H,38,39,40);9-12,19,25,28-29H,3-8,13-18,20-21H2,1-2H3,(H,30,31,32);13-16,23H,7-12,17-20,28H2,1-6H3;6H,2-5H2,1H3,(H2,11,12,13);6H,2-5H2,1H3;1H;1H4;44*1H/p-44
• InChIKey: ALAGXXWLHLFDHV-UHFFFAOYSA-A
• XLogP: -112.53
• TPSA: 356.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	7718.40
LogP ≤ 5	-112.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide?

The IUPAC name of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide (CID 158143373) is tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide.

What is the SMILES notation for tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide?

The canonical SMILES for tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide is C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CN)cc1.CN1CCN(c2cc(N)nc(Cl)n2)CC1.CN1CCNCC1.Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Clc1cc(Cl)nc(Cl)n1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].

What is the InChIKey of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide?

The InChIKey is ALAGXXWLHLFDHV-UHFFFAOYSA-A. The full InChI is InChI=1S/C37H59N7O4.C27H43N7.C27H45N3O4.C9H14ClN5.C5H12N2.C4HCl3N2.CH4.44HI/c1-28-25-32(42-23-21-41(8)22-24-42)40-33(39-28)38-26-29-15-17-30(18-16-29)27-43(34(45)47-36(2,3)4)19-12-20-44(31-13-10-9-11-14-31)35(46)48-37(5,6)7;1-22-19-26(34-17-15-33(2)16-18-34)32-27(31-22)30-21-24-11-9-23(10-12-24)20-28-13-6-14-29-25-7-4-3-5-8-25;1-26(2,3)33-24(31)29(20-22-15-13-21(19-28)14-16-22)17-10-18-30(23-11-8-7-9-12-23)25(32)34-27(4,5)6;1-14-2-4-15(5-3-14)8-6-7(11)12-9(10)13-8;1-7-4-2-6-3-5-7;5-2-1-3(6)9-4(7)8-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h15-18,25,31H,9-14,19-24,26-27H2,1-8H3,(H,38,39,40);9-12,19,25,28-29H,3-8,13-18,20-21H2,1-2H3,(H,30,31,32);13-16,23H,7-12,17-20,28H2,1-6H3;6H,2-5H2,1H3,(H2,11,12,13);6H,2-5H2,1H3;1H;1H4;44*1H/p-44.

What are the key properties of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide?

tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide has a molecular weight of 7718.40 g/mol, XLogP of -112.53, 31 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methane;1-methylpiperazine;2,4,6-trichloropyrimidine;tetratetracontaiodide is sourced from PubChem (CID 158143373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).