[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol

C56H62N19O3+ — CID 123260326

About [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol

[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol (PubChem CID 123260326) has the molecular formula C56H62N19O3+ and a molecular weight of 1049.24 g/mol. Its IUPAC name is [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol.

Molecular Properties

• Compound Name: [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol
• PubChem CID: 123260326
• Molecular Formula: C56H62N19O3+
• Molecular Weight: 1049.24 g/mol
• Exact Mass: 1048.53
• IUPAC Name: [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol
• SMILES: C=C(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cn(CC5CNCCO5)[n+](CC5(C(O)c6ccc(Nc7ncnc(N8CCN(c9ncc(Cc%10ccccc%10)cn9)CC8)n7)cc6)COC5)c4)n3)CC2)nc1
• InChI: InChI=1S/C56H62N19O3/c1-40(43-10-6-3-7-11-43)45-29-60-53(61-30-45)71-19-23-73(24-20-71)55-65-39-63-51(69-55)67-47-32-74(34-48-31-57-16-25-78-48)75(33-47)35-56(36-77-37-56)49(76)44-12-14-46(15-13-44)66-50-62-38-64-54(68-50)72-21-17-70(18-22-72)52-58-27-42(28-59-52)26-41-8-4-2-5-9-41/h2-15,27-30,32-33,38-39,48-49,57,76H,1,16-26,31,34-37H2,(H,62,64,66,68)(H,63,65,67,69)/q+1
• InChIKey: MWKHBXJPWTYABO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 225.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.24
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol?

The IUPAC name of [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol (CID 123260326) is [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol.

What is the SMILES notation for [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol?

The canonical SMILES for [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol is C=C(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cn(CC5CNCCO5)[n+](CC5(C(O)c6ccc(Nc7ncnc(N8CCN(c9ncc(Cc%10ccccc%10)cn9)CC8)n7)cc6)COC5)c4)n3)CC2)nc1.

What is the InChIKey of [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol?

The InChIKey is MWKHBXJPWTYABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N19O3/c1-40(43-10-6-3-7-11-43)45-29-60-53(61-30-45)71-19-23-73(24-20-71)55-65-39-63-51(69-55)67-47-32-74(34-48-31-57-16-25-78-48)75(33-47)35-56(36-77-37-56)49(76)44-12-14-46(15-13-44)66-50-62-38-64-54(68-50)72-21-17-70(18-22-72)52-58-27-42(28-59-52)26-41-8-4-2-5-9-41/h2-15,27-30,32-33,38-39,48-49,57,76H,1,16-26,31,34-37H2,(H,62,64,66,68)(H,63,65,67,69)/q+1.

What are the key properties of [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol?

[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol has a molecular weight of 1049.24 g/mol, XLogP of 4.26, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-[3-[[2-(morpholin-2-ylmethyl)-4-[[4-[4-[5-(1-phenylethenyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-ium-1-yl]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 123260326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).