tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide

C112H176ClI116N21O11-116 — CID 158319967

IUPACtert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide
SMILESC.C.Cc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C(=O)C3CC3)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=C(Cl)C1CC1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C40H61N7O5.C36H57N7O4.C30H45N7O.C4H5ClO.2CH4.116HI/c1-29-26-34(44-22-24-45(25-23-44)35(48)32-18-19-32)43-36(42-29)41-27-30-14-16-31(17-15-30)28-46(37(49)51-39(2,3)4)20-11-21-47(33-12-9-8-10-13-33)38(50)52-40(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;1-23-20-28(36-16-18-37(19-17-36)29(38)26-12-13-26)35-30(34-23)33-22-25-10-8-24(9-11-25)21-31-14-5-15-32-27-6-3-2-4-7-27;5-4(6)3-1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h14-17,26,32-33H,8-13,18-25,27-28H2,1-7H3,(H,41,42,43);14-17,24,30,37H,8-13,18-23,25-26H2,1-7H3,(H,38,39,40);8-11,20,26-27,31-32H,2-7,12-19,21-22H2,1H3,(H,33,34,35);3H,1-2H2;2*1H4;116*1H/p-116
InChIKeyKOMSJLTWYYXPAL-UHFFFAOYSA-A
MW16749.09 g/mol
LogP-327.59
Rot. Bonds36

About tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide

tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide (PubChem CID 158319967) has the molecular formula C112H176ClI116N21O11-116 and a molecular weight of 16749.09 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide
PubChem CID158319967
Molecular FormulaC112H176ClI116N21O11-116
Molecular Weight16749.09 g/mol
Exact Mass16747.34
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide
SMILESC.C.Cc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C(=O)C3CC3)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=C(Cl)C1CC1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C40H61N7O5.C36H57N7O4.C30H45N7O.C4H5ClO.2CH4.116HI/c1-29-26-34(44-22-24-45(25-23-44)35(48)32-18-19-32)43-36(42-29)41-27-30-14-16-31(17-15-30)28-46(37(49)51-39(2,3)4)20-11-21-47(33-12-9-8-10-13-33)38(50)52-40(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;1-23-20-28(36-16-18-37(19-17-36)29(38)26-12-13-26)35-30(34-23)33-22-25-10-8-24(9-11-25)21-31-14-5-15-32-27-6-3-2-4-7-27;5-4(6)3-1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h14-17,26,32-33H,8-13,18-25,27-28H2,1-7H3,(H,41,42,43);14-17,24,30,37H,8-13,18-23,25-26H2,1-7H3,(H,38,39,40);8-11,20,26-27,31-32H,2-7,12-19,21-22H2,1H3,(H,33,34,35);3H,1-2H2;2*1H4;116*1H/p-116
InChIKeyKOMSJLTWYYXPAL-UHFFFAOYSA-A
XLogP-327.59
TPSA335.09 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 50016749.09
LogP ≤ 5-327.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide with MolForge

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Launch Full Analysis

Related Compounds

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;methane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;henicosahectaiodide
CID 157314313
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
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
tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
CID 57839927
lithium;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;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;methane;methyl 3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;methyl 3-chloro-3-oxopropanoate;hydroxide
CID 157082933
lithium;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;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;methane;methyl 3-[4-[6-amino-2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;methyl 3-chloro-3-oxopropanoate;hydroxide
CID 157758717
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-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;2,4-dichloro-6-methylpyrimidine;methane;1-methylpiperazine;tetratetracontaiodide
CID 157882716
tert-butyl 4-[4-[(3-chlorophenyl)methylamino]-6-(cyclopropanecarbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazine-1-carboxylate;[4-[(3-chlorophenyl)methylamino]-2-[4-[4-[(3-chlorophenyl)methylamino]-6-(cyclopropanecarbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone;[4-[(3-chlorophenyl)methylamino]-2-piperazin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone;molecular hydrogen;hydrofluoride
CID 157970571
lithium;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;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;3-[4-[2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;methane;methyl 3-chloro-3-oxopropanoate;methyl 3-[4-[2-[[4-[[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoate;hydroxide
CID 158051531
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
Tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 158276202
[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;cyclohexanecarbaldehyde;methane;pentatriacontaiodide
CID 158298498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide (CID 158319967) is tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide is C.C.Cc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)cc2)n1.Cc1cc(N2CCN(C(=O)C3CC3)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=C(Cl)C1CC1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[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-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide?
The InChIKey is KOMSJLTWYYXPAL-UHFFFAOYSA-A. The full InChI is InChI=1S/C40H61N7O5.C36H57N7O4.C30H45N7O.C4H5ClO.2CH4.116HI/c1-29-26-34(44-22-24-45(25-23-44)35(48)32-18-19-32)43-36(42-29)41-27-30-14-16-31(17-15-30)28-46(37(49)51-39(2,3)4)20-11-21-47(33-12-9-8-10-13-33)38(50)52-40(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;1-23-20-28(36-16-18-37(19-17-36)29(38)26-12-13-26)35-30(34-23)33-22-25-10-8-24(9-11-25)21-31-14-5-15-32-27-6-3-2-4-7-27;5-4(6)3-1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h14-17,26,32-33H,8-13,18-25,27-28H2,1-7H3,(H,41,42,43);14-17,24,30,37H,8-13,18-23,25-26H2,1-7H3,(H,38,39,40);8-11,20,26-27,31-32H,2-7,12-19,21-22H2,1H3,(H,33,34,35);3H,1-2H2;2*1H4;116*1H/p-116.
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide?
tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide has a molecular weight of 16749.09 g/mol, XLogP of -327.59, 36 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[[4-[[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;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;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;methane;hexadecahectaiodide is sourced from PubChem (CID 158319967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).