4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol

C107H120N34O11 — CID 159586092

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol (PubChem CID 159586092) has the molecular formula C107H120N34O11 and a molecular weight of 2058.36 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
• PubChem CID: 159586092
• Molecular Formula: C107H120N34O11
• Molecular Weight: 2058.36 g/mol
• Exact Mass: 2056.99
• IUPAC Name: 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
• SMILES: OC[C@@H](O)COc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1.OC[C@H](O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1.OC[C@H](O)COc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@H]6COCCO6)c5)n4)CC3)nc2)cc1
• InChI: InChI=1S/3C27H30N8O3.C26H30N10O2/c2*36-17-23(37)18-38-24-8-4-7-22(14-24)32-25-30-19-31-27(33-25)35-11-9-34(10-12-35)26-28-15-21(16-29-26)13-20-5-2-1-3-6-20;36-17-23(37)18-38-24-8-6-22(7-9-24)32-25-30-19-31-27(33-25)35-12-10-34(11-13-35)26-28-15-21(16-29-26)14-20-4-2-1-3-5-20;1-2-4-20(5-3-1)12-21-13-27-25(28-14-21)34-6-8-35(9-7-34)26-30-19-29-24(33-26)32-22-15-31-36(16-22)17-23-18-37-10-11-38-23/h2*1-8,14-16,19,23,36-37H,9-13,17-18H2,(H,30,31,32,33);1-9,15-16,19,23,36-37H,10-14,17-18H2,(H,30,31,32,33);1-5,13-16,19,23H,6-12,17-18H2,(H,29,30,32,33)/t4*23-/m1000/s1
• InChIKey: MJQBULLDMNGFPR-BQEXEHKSSA-N
• XLogP: 8.10
• TPSA: 517.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 38
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.36
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol (CID 159586092) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol.

What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol is OC[C@@H](O)COc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1.OC[C@H](O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1.OC[C@H](O)COc1cccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)c1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@H]6COCCO6)c5)n4)CC3)nc2)cc1.

What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

The InChIKey is MJQBULLDMNGFPR-BQEXEHKSSA-N. The full InChI is InChI=1S/3C27H30N8O3.C26H30N10O2/c2*36-17-23(37)18-38-24-8-4-7-22(14-24)32-25-30-19-31-27(33-25)35-11-9-34(10-12-35)26-28-15-21(16-29-26)13-20-5-2-1-3-6-20;36-17-23(37)18-38-24-8-6-22(7-9-24)32-25-30-19-31-27(33-25)35-12-10-34(11-13-35)26-28-15-21(16-29-26)14-20-4-2-1-3-5-20;1-2-4-20(5-3-1)12-21-13-27-25(28-14-21)34-6-8-35(9-7-34)26-30-19-29-24(33-26)32-22-15-31-36(16-22)17-23-18-37-10-11-38-23/h2*1-8,14-16,19,23,36-37H,9-13,17-18H2,(H,30,31,32,33);1-9,15-16,19,23,36-37H,10-14,17-18H2,(H,30,31,32,33);1-5,13-16,19,23H,6-12,17-18H2,(H,29,30,32,33)/t4*23-/m1000/s1.

What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol has a molecular weight of 2058.36 g/mol, XLogP of 8.10, 38 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol;(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 159586092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).