N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C160H252N38O3 — CID 159792112

About N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 159792112) has the molecular formula C160H252N38O3 and a molecular weight of 2756.04 g/mol. Its IUPAC name is N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 159792112
• Molecular Formula: C160H252N38O3
• Molecular Weight: 2756.04 g/mol
• Exact Mass: 2754.07
• IUPAC Name: N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: CN1CCN(c2cc(N3CCN(CCO)CC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CC3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(Cc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.OCCN1CCN(c2cc(N3CCOCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
• InChI: InChI=1S/C33H53N7.C33H47N7.C32H53N9O.C31H50N8O2.C31H49N7/c2*1-27-23-32(40-21-19-39(20-22-40)26-30-9-4-2-5-10-30)38-33(37-27)36-25-29-15-13-28(14-16-29)24-34-17-8-18-35-31-11-6-3-7-12-31;1-38-14-18-40(19-15-38)30-24-31(41-20-16-39(17-21-41)22-23-42)37-32(36-30)35-26-28-10-8-27(9-11-28)25-33-12-5-13-34-29-6-3-2-4-7-29;40-20-17-37-13-15-38(16-14-37)29-23-30(39-18-21-41-22-19-39)36-31(35-29)34-25-27-9-7-26(8-10-27)24-32-11-4-12-33-28-5-2-1-3-6-28;1-25-22-30(38-20-18-37(19-21-38)29-10-5-6-11-29)36-31(35-25)34-24-27-14-12-26(13-15-27)23-32-16-7-17-33-28-8-3-2-4-9-28/h13-16,23,30-31,34-35H,2-12,17-22,24-26H2,1H3,(H,36,37,38);2,4-5,9-10,13-16,23,31,34-35H,3,6-8,11-12,17-22,24-26H2,1H3,(H,36,37,38);8-11,24,29,33-34,42H,2-7,12-23,25-26H2,1H3,(H,35,36,37);7-10,23,28,32-33,40H,1-6,11-22,24-25H2,(H,34,35,36);12-15,22,28-29,32-33H,2-11,16-21,23-24H2,1H3,(H,34,35,36)
• InChIKey: NIRQOVYNYWGMMG-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 401.16 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 66
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2756.04
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The IUPAC name of N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 159792112) is N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is CN1CCN(c2cc(N3CCN(CCO)CC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CC3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(Cc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.OCCN1CCN(c2cc(N3CCOCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.

What is the InChIKey of N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The InChIKey is NIRQOVYNYWGMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N7.C33H47N7.C32H53N9O.C31H50N8O2.C31H49N7/c2*1-27-23-32(40-21-19-39(20-22-40)26-30-9-4-2-5-10-30)38-33(37-27)36-25-29-15-13-28(14-16-29)24-34-17-8-18-35-31-11-6-3-7-12-31;1-38-14-18-40(19-15-38)30-24-31(41-20-16-39(17-21-41)22-23-42)37-32(36-30)35-26-28-10-8-27(9-11-28)25-33-12-5-13-34-29-6-3-2-4-7-29;40-20-17-37-13-15-38(16-14-37)29-23-30(39-18-21-41-22-19-39)36-31(35-29)34-25-27-9-7-26(8-10-27)24-32-11-4-12-33-28-5-2-1-3-6-28;1-25-22-30(38-20-18-37(19-21-38)29-10-5-6-11-29)36-31(35-25)34-24-27-14-12-26(13-15-27)23-32-16-7-17-33-28-8-3-2-4-9-28/h13-16,23,30-31,34-35H,2-12,17-22,24-26H2,1H3,(H,36,37,38);2,4-5,9-10,13-16,23,31,34-35H,3,6-8,11-12,17-22,24-26H2,1H3,(H,36,37,38);8-11,24,29,33-34,42H,2-7,12-23,25-26H2,1H3,(H,35,36,37);7-10,23,28,32-33,40H,1-6,11-22,24-25H2,(H,34,35,36);12-15,22,28-29,32-33H,2-11,16-21,23-24H2,1H3,(H,34,35,36).

What are the key properties of N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 2756.04 g/mol, XLogP of 20.28, 66 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol;N'-cyclohexyl-N-[[4-[[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(4-cyclopentylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 159792112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).