N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C157H242F3N37O3S2 — CID 158067003

About N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 158067003) has the molecular formula C157H242F3N37O3S2 and a molecular weight of 2817.05 g/mol. Its IUPAC name is N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 158067003
• Molecular Formula: C157H242F3N37O3S2
• Molecular Weight: 2817.05 g/mol
• Exact Mass: 2814.93
• IUPAC Name: N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: CC(C)=CCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CCCCNC(=S)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCCNC(=S)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CCCCOc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C36H53N7O.C31H50N8OS.C31H50N8S.C31H49N7.C28H40F3N7O/c1-30-27-35(43-24-22-42(23-25-43)21-8-9-26-44-34-13-6-3-7-14-34)41-36(40-30)39-29-32-17-15-31(16-18-32)28-37-19-10-20-38-33-11-4-2-5-12-33;1-25-22-29(38-17-19-39(20-18-38)31(41)34-16-7-21-40-2)37-30(36-25)35-24-27-12-10-26(11-13-27)23-32-14-6-15-33-28-8-4-3-5-9-28;1-3-4-16-34-31(40)39-20-18-38(19-21-39)29-22-25(2)36-30(37-29)35-24-27-13-11-26(12-14-27)23-32-15-8-17-33-28-9-6-5-7-10-28;1-25(2)14-17-37-18-20-38(21-19-37)30-22-26(3)35-31(36-30)34-24-28-12-10-27(11-13-28)23-32-15-7-16-33-29-8-5-4-6-9-29;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/h3,6-7,13-18,27,33,37-38H,2,4-5,8-12,19-26,28-29H2,1H3,(H,39,40,41);10-13,22,28,32-33H,3-9,14-21,23-24H2,1-2H3,(H,34,41)(H,35,36,37);11-14,22,28,32-33H,3-10,15-21,23-24H2,1-2H3,(H,34,40)(H,35,36,37);10-14,22,29,32-33H,4-9,15-21,23-24H2,1-3H3,(H,34,35,36);8-11,18,24,32-33H,2-7,12-17,19-20H2,1H3,(H,34,35,36)
• InChIKey: FLITUNBIWBNMSA-UHFFFAOYSA-N
• XLogP: 23.11
• TPSA: 401.34 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 70
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2817.05
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The IUPAC name of N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 158067003) is N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is CC(C)=CCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CCCCNC(=S)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCCNC(=S)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CCCCOc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The InChIKey is FLITUNBIWBNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O.C31H50N8OS.C31H50N8S.C31H49N7.C28H40F3N7O/c1-30-27-35(43-24-22-42(23-25-43)21-8-9-26-44-34-13-6-3-7-14-34)41-36(40-30)39-29-32-17-15-31(16-18-32)28-37-19-10-20-38-33-11-4-2-5-12-33;1-25-22-29(38-17-19-39(20-18-38)31(41)34-16-7-21-40-2)37-30(36-25)35-24-27-12-10-26(11-13-27)23-32-14-6-15-33-28-8-4-3-5-9-28;1-3-4-16-34-31(40)39-20-18-38(19-21-39)29-22-25(2)36-30(37-29)35-24-27-13-11-26(12-14-27)23-32-15-8-17-33-28-9-6-5-7-10-28;1-25(2)14-17-37-18-20-38(21-19-37)30-22-26(3)35-31(36-30)34-24-28-12-10-27(11-13-28)23-32-15-7-16-33-29-8-5-4-6-9-29;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/h3,6-7,13-18,27,33,37-38H,2,4-5,8-12,19-26,28-29H2,1H3,(H,39,40,41);10-13,22,28,32-33H,3-9,14-21,23-24H2,1-2H3,(H,34,41)(H,35,36,37);11-14,22,28,32-33H,3-10,15-21,23-24H2,1-2H3,(H,34,40)(H,35,36,37);10-14,22,29,32-33H,4-9,15-21,23-24H2,1-3H3,(H,34,35,36);8-11,18,24,32-33H,2-7,12-17,19-20H2,1H3,(H,34,35,36).

What are the key properties of N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 2817.05 g/mol, XLogP of 23.11, 70 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbothioamide;4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylbut-2-enyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 158067003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).