tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide

C109H156F18I95N24O15-95 — CID 159388261

About tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide

tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide (PubChem CID 159388261) has the molecular formula C109H156F18I95N24O15-95 and a molecular weight of 14440.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide
• PubChem CID: 159388261
• Molecular Formula: C109H156F18I95N24O15-95
• Molecular Weight: 14440.44 g/mol
• Exact Mass: 14439.17
• IUPAC Name: tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide
• SMILES: C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCNCC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(NC(=O)C(F)(F)F)cc(N3CCN(C(=O)C(F)(F)F)CC3)n2)cc1.O=C(Nc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(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-]
• InChI: InChI=1S/C39H54F6N8O6.C35H56N8O4.C29H38F6N8O2.C4F6O3.2CH4.95HI/c1-36(2,3)58-34(56)52(17-10-18-53(28-11-8-7-9-12-28)35(57)59-37(4,5)6)25-27-15-13-26(14-16-27)24-46-33-48-29(47-31(54)38(40,41)42)23-30(49-33)50-19-21-51(22-20-50)32(55)39(43,44)45;1-34(2,3)46-32(44)42(19-10-20-43(28-11-8-7-9-12-28)33(45)47-35(4,5)6)25-27-15-13-26(14-16-27)24-38-31-39-29(36)23-30(40-31)41-21-17-37-18-22-41;30-28(31,32)25(44)39-23-17-24(42-13-15-43(16-14-42)26(45)29(33,34)35)41-27(40-23)38-19-21-9-7-20(8-10-21)18-36-11-4-12-37-22-5-2-1-3-6-22;5-3(6,7)1(11)13-2(12)4(8,9)10;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-16,23,28H,7-12,17-22,24-25H2,1-6H3,(H2,46,47,48,49,54);13-16,23,28,37H,7-12,17-22,24-25H2,1-6H3,(H3,36,38,39,40);7-10,17,22,36-37H,1-6,11-16,18-19H2,(H2,38,39,40,41,44);;2*1H4;95*1H/p-95
• InChIKey: VNFZJOOYXZFGLA-UHFFFAOYSA-A
• XLogP: -264.69
• TPSA: 445.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	14440.44
LogP ≤ 5	-264.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide (CID 159388261) is tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide.

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

The canonical SMILES for tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide is C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCNCC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(NC(=O)C(F)(F)F)cc(N3CCN(C(=O)C(F)(F)F)CC3)n2)cc1.O=C(Nc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(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-].

What is the InChIKey of tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide?

The InChIKey is VNFZJOOYXZFGLA-UHFFFAOYSA-A. The full InChI is InChI=1S/C39H54F6N8O6.C35H56N8O4.C29H38F6N8O2.C4F6O3.2CH4.95HI/c1-36(2,3)58-34(56)52(17-10-18-53(28-11-8-7-9-12-28)35(57)59-37(4,5)6)25-27-15-13-26(14-16-27)24-46-33-48-29(47-31(54)38(40,41)42)23-30(49-33)50-19-21-51(22-20-50)32(55)39(43,44)45;1-34(2,3)46-32(44)42(19-10-20-43(28-11-8-7-9-12-28)33(45)47-35(4,5)6)25-27-15-13-26(14-16-27)24-38-31-39-29(36)23-30(40-31)41-21-17-37-18-22-41;30-28(31,32)25(44)39-23-17-24(42-13-15-43(16-14-42)26(45)29(33,34)35)41-27(40-23)38-19-21-9-7-20(8-10-21)18-36-11-4-12-37-22-5-2-1-3-6-22;5-3(6,7)1(11)13-2(12)4(8,9)10;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-16,23,28H,7-12,17-22,24-25H2,1-6H3,(H2,46,47,48,49,54);13-16,23,28,37H,7-12,17-22,24-25H2,1-6H3,(H3,36,38,39,40);7-10,17,22,36-37H,1-6,11-16,18-19H2,(H2,38,39,40,41,44);;2*1H4;95*1H/p-95.

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

tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide has a molecular weight of 14440.44 g/mol, XLogP of -264.69, 35 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[[4-[[[4-[(2,2,2-trifluoroacetyl)amino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]amino]propyl]carbamate;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;pentanonacontaiodide is sourced from PubChem (CID 159388261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).