tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate

C108H163F10I121N21O13-121 — CID 158611940

About tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate

tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate (PubChem CID 158611940) has the molecular formula C108H163F10I121N21O13-121 and a molecular weight of 17508.99 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate.

Molecular Properties

• Compound Name: tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate
• PubChem CID: 158611940
• Molecular Formula: C108H163F10I121N21O13-121
• Molecular Weight: 17508.99 g/mol
• Exact Mass: 17507.77
• IUPAC Name: tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate
• SMILES: C.C.Cc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCNCC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.O.O=C=C(F)F.O=C=C(F)F.[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-].[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-].[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/C38H56F3N7O5.C36H57N7O4.C28H40F3N7O.2C2F2O.2CH4.121HI.H2O/c1-27-24-31(45-20-22-46(23-21-45)32(49)38(39,40)41)44-33(43-27)42-25-28-14-16-29(17-15-28)26-47(34(50)52-36(2,3)4)18-11-19-48(30-12-9-8-10-13-30)35(51)53-37(5,6)7;1-27-24-31(41-22-18-37-19-23-41)40-32(39-27)38-25-28-14-16-29(17-15-28)26-42(33(44)46-35(2,3)4)20-11-21-43(30-12-9-8-10-13-30)34(45)47-36(5,6)7;1-21-18-25(37-14-16-38(17-15-37)26(39)28(29,30)31)36-27(35-21)34-20-23-10-8-22(9-11-23)19-32-12-5-13-33-24-6-3-2-4-7-24;2*3-2(4)1-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h14-17,24,30H,8-13,18-23,25-26H2,1-7H3,(H,42,43,44);14-17,24,30,37H,8-13,18-23,25-26H2,1-7H3,(H,38,39,40);8-11,18,24,32-33H,2-7,12-17,19-20H2,1H3,(H,34,35,36);;;2*1H4;121*1H;1H2/p-121
• InChIKey: RTZIRLKIWCXGGJ-UHFFFAOYSA-A
• XLogP: -343.05
• TPSA: 383.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 273
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	17508.99
LogP ≤ 5	-343.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate?

The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate (CID 158611940) is tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate.

What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate?

The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate is C.C.Cc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCNCC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.O.O=C=C(F)F.O=C=C(F)F.[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-].[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-].[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-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate?

The InChIKey is RTZIRLKIWCXGGJ-UHFFFAOYSA-A. The full InChI is InChI=1S/C38H56F3N7O5.C36H57N7O4.C28H40F3N7O.2C2F2O.2CH4.121HI.H2O/c1-27-24-31(45-20-22-46(23-21-45)32(49)38(39,40)41)44-33(43-27)42-25-28-14-16-29(17-15-28)26-47(34(50)52-36(2,3)4)18-11-19-48(30-12-9-8-10-13-30)35(51)53-37(5,6)7;1-27-24-31(41-22-18-37-19-23-41)40-32(39-27)38-25-28-14-16-29(17-15-28)26-42(33(44)46-35(2,3)4)20-11-21-43(30-12-9-8-10-13-30)34(45)47-36(5,6)7;1-21-18-25(37-14-16-38(17-15-37)26(39)28(29,30)31)36-27(35-21)34-20-23-10-8-22(9-11-23)19-32-12-5-13-33-24-6-3-2-4-7-24;2*3-2(4)1-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h14-17,24,30H,8-13,18-23,25-26H2,1-7H3,(H,42,43,44);14-17,24,30,37H,8-13,18-23,25-26H2,1-7H3,(H,38,39,40);8-11,18,24,32-33H,2-7,12-17,19-20H2,1H3,(H,34,35,36);;;2*1H4;121*1H;1H2/p-121.

What are the key properties of tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate?

tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate has a molecular weight of 17508.99 g/mol, XLogP of -343.05, 33 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclohexyl-N-[3-[[4-[[(4-methyl-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-methyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;bis(2,2-difluoroethenone);methane;henicosahectaiodide;hydrate is sourced from PubChem (CID 158611940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).