3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C145H232N34O7S — CID 159498754

About 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 159498754) has the molecular formula C145H232N34O7S and a molecular weight of 2595.75 g/mol. Its IUPAC name is 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 159498754
• Molecular Formula: C145H232N34O7S
• Molecular Weight: 2595.75 g/mol
• Exact Mass: 2593.86
• IUPAC Name: 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: COCCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCOCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CSCCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(NCCCO)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C31H49N7O3.C30H47N7O2.C30H49N7S.C29H47N7O.C25H40N6O/c1-25-21-29(37-15-17-38(18-16-37)30(39)24-41-20-19-40-2)36-31(35-25)34-23-27-11-9-26(10-12-27)22-32-13-6-14-33-28-7-4-3-5-8-28;1-24-21-28(36-16-18-37(19-17-36)29(38)13-20-39-2)35-30(34-24)33-23-26-11-9-25(10-12-26)22-31-14-6-15-32-27-7-4-3-5-8-27;1-25-22-29(37-19-17-36(18-20-37)16-7-21-38-2)35-30(34-25)33-24-27-12-10-26(11-13-27)23-31-14-6-15-32-28-8-4-3-5-9-28;1-24-21-28(36-17-15-35(16-18-36)19-20-37-2)34-29(33-24)32-23-26-11-9-25(10-12-26)22-30-13-6-14-31-27-7-4-3-5-8-27;1-20-17-24(28-15-6-16-32)31-25(30-20)29-19-22-11-9-21(10-12-22)18-26-13-5-14-27-23-7-3-2-4-8-23/h9-12,21,28,32-33H,3-8,13-20,22-24H2,1-2H3,(H,34,35,36);9-12,21,27,31-32H,3-8,13-20,22-23H2,1-2H3,(H,33,34,35);10-13,22,28,31-32H,3-9,14-21,23-24H2,1-2H3,(H,33,34,35);9-12,21,27,30-31H,3-8,13-20,22-23H2,1-2H3,(H,32,33,34);9-12,17,23,26-27,32H,2-8,13-16,18-19H2,1H3,(H2,28,29,30,31)
• InChIKey: LZCPHAGQTOBLLQ-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 438.59 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 40
• Rotatable Bonds: 73
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2595.75
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The IUPAC name of 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 159498754) is 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is COCCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCOCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CSCCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(NCCCO)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The InChIKey is LZCPHAGQTOBLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O3.C30H47N7O2.C30H49N7S.C29H47N7O.C25H40N6O/c1-25-21-29(37-15-17-38(18-16-37)30(39)24-41-20-19-40-2)36-31(35-25)34-23-27-11-9-26(10-12-27)22-32-13-6-14-33-28-7-4-3-5-8-28;1-24-21-28(36-16-18-37(19-17-36)29(38)13-20-39-2)35-30(34-24)33-23-26-11-9-25(10-12-26)22-31-14-6-15-32-27-7-4-3-5-8-27;1-25-22-29(37-19-17-36(18-20-37)16-7-21-38-2)35-30(34-25)33-24-27-12-10-26(11-13-27)23-31-14-6-15-32-28-8-4-3-5-9-28;1-24-21-28(36-17-15-35(16-18-36)19-20-37-2)34-29(33-24)32-23-26-11-9-25(10-12-26)22-30-13-6-14-31-27-7-4-3-5-8-27;1-20-17-24(28-15-6-16-32)31-25(30-20)29-19-22-11-9-21(10-12-22)18-26-13-5-14-27-23-7-3-2-4-8-23/h9-12,21,28,32-33H,3-8,13-20,22-24H2,1-2H3,(H,34,35,36);9-12,21,27,31-32H,3-8,13-20,22-23H2,1-2H3,(H,33,34,35);10-13,22,28,31-32H,3-9,14-21,23-24H2,1-2H3,(H,33,34,35);9-12,21,27,30-31H,3-8,13-20,22-23H2,1-2H3,(H,32,33,34);9-12,17,23,26-27,32H,2-8,13-16,18-19H2,1H3,(H2,28,29,30,31).

What are the key properties of 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 2595.75 g/mol, XLogP of 18.43, 73 rotatable bonds, 17 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propan-1-ol;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(3-methylsulfanylpropyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 159498754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).