(2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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

C55H62N16O6 — CID 144832625

About (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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

(2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 144832625) has the molecular formula C55H62N16O6 and a molecular weight of 1043.21 g/mol. Its IUPAC name is (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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: (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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: 144832625
• Molecular Formula: C55H62N16O6
• Molecular Weight: 1043.21 g/mol
• Exact Mass: 1042.50
• IUPAC Name: (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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: CN1CN=C(Nc2cccc(OC[C@H](O)CO)c2)N=C1N1CCN(c2ncc(Cc3ccc(-c4ccccc4Cc4cnc(N5CCN(c6ncnc(Nc7ccc(OC[C@H](O)CO)cc7)n6)CC5)nc4)cc3)cn2)CC1
• InChI: InChI=1S/C55H62N16O6/c1-67-37-62-51(64-44-6-4-7-48(27-44)77-35-46(75)33-73)66-55(67)71-23-21-69(22-24-71)52-56-28-39(29-57-52)25-38-9-11-41(12-10-38)49-8-3-2-5-42(49)26-40-30-58-53(59-31-40)68-17-19-70(20-18-68)54-61-36-60-50(65-54)63-43-13-15-47(16-14-43)76-34-45(74)32-72/h2-16,27-31,36,45-46,72-75H,17-26,32-35,37H2,1H3,(H,62,64)(H,60,61,63,65)/t45-,46-/m1/s1
• InChIKey: ZFSHALCDYXVEIV-AWSIMMLFSA-N
• XLogP: 3.68
• TPSA: 254.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.21
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 144832625) is (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 CN1CN=C(Nc2cccc(OC[C@H](O)CO)c2)N=C1N1CCN(c2ncc(Cc3ccc(-c4ccccc4Cc4cnc(N5CCN(c6ncnc(Nc7ccc(OC[C@H](O)CO)cc7)n6)CC5)nc4)cc3)cn2)CC1.

What is the InChIKey of (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 ZFSHALCDYXVEIV-AWSIMMLFSA-N. The full InChI is InChI=1S/C55H62N16O6/c1-67-37-62-51(64-44-6-4-7-48(27-44)77-35-46(75)33-73)66-55(67)71-23-21-69(22-24-71)52-56-28-39(29-57-52)25-38-9-11-41(12-10-38)49-8-3-2-5-42(49)26-40-30-58-53(59-31-40)68-17-19-70(20-18-68)54-61-36-60-50(65-54)63-43-13-15-47(16-14-43)76-34-45(74)32-72/h2-16,27-31,36,45-46,72-75H,17-26,32-35,37H2,1H3,(H,62,64)(H,60,61,63,65)/t45-,46-/m1/s1.

What are the key properties of (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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?

(2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 1043.21 g/mol, XLogP of 3.68, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[[4-[4-[5-[[2-[4-[[2-[4-[6-[3-[(2R)-2,3-dihydroxypropoxy]anilino]-3-methyl-2H-1,3,5-triazin-4-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 144832625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).