3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol

C54H58N16O6 — CID 123784204

About 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol

3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol (PubChem CID 123784204) has the molecular formula C54H58N16O6 and a molecular weight of 1027.16 g/mol. Its IUPAC name is 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
• PubChem CID: 123784204
• Molecular Formula: C54H58N16O6
• Molecular Weight: 1027.16 g/mol
• Exact Mass: 1026.47
• IUPAC Name: 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
• SMILES: OCC(O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5-c5ccc(Cc6cnc(N7CCN(c8ncnc(Nc9cccc(OCC(O)CO)c9)n8)CC7)nc6)cc5)cn4)CC3)n2)cc1
• InChI: InChI=1S/C54H58N16O6/c71-31-44(73)33-75-46-14-12-42(13-15-46)63-49-59-35-61-53(65-49)69-20-18-68(19-21-69)52-57-29-39(30-58-52)25-41-4-1-2-7-48(41)40-10-8-37(9-11-40)24-38-27-55-51(56-28-38)67-16-22-70(23-17-67)54-62-36-60-50(66-54)64-43-5-3-6-47(26-43)76-34-45(74)32-72/h1-15,26-30,35-36,44-45,71-74H,16-25,31-34H2,(H,59,61,63,65)(H,60,62,64,66)
• InChIKey: AXSCCAWRWVJELO-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 265.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.16
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

The IUPAC name of 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol (CID 123784204) is 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol is OCC(O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5-c5ccc(Cc6cnc(N7CCN(c8ncnc(Nc9cccc(OCC(O)CO)c9)n8)CC7)nc6)cc5)cn4)CC3)n2)cc1.

What is the InChIKey of 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

The InChIKey is AXSCCAWRWVJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N16O6/c71-31-44(73)33-75-46-14-12-42(13-15-46)63-49-59-35-61-53(65-49)69-20-18-68(19-21-69)52-57-29-39(30-58-52)25-41-4-1-2-7-48(41)40-10-8-37(9-11-40)24-38-27-55-51(56-28-38)67-16-22-70(23-17-67)54-62-36-60-50(66-54)64-43-5-3-6-47(26-43)76-34-45(74)32-72/h1-15,26-30,35-36,44-45,71-74H,16-25,31-34H2,(H,59,61,63,65)(H,60,62,64,66).

What are the key properties of 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?

3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol has a molecular weight of 1027.16 g/mol, XLogP of 4.09, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[4-[3-(2,3-dihydroxypropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 123784204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).