[(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol

C58H64N18O2 — CID 144832561

About [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol (PubChem CID 144832561) has the molecular formula C58H64N18O2 and a molecular weight of 1045.27 g/mol. Its IUPAC name is [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol
• PubChem CID: 144832561
• Molecular Formula: C58H64N18O2
• Molecular Weight: 1045.27 g/mol
• Exact Mass: 1044.55
• IUPAC Name: [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol
• SMILES: OC[C@@H]1CCCN1c1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(-c5ccc(Cc6cnc(N7CCN(c8ncnc(Nc9ccc(OC[C@H]%10CCCN%10)cc9)n8)CC7)nc6)cc5)n4)CC3)n2)cc1
• InChI: InChI=1S/C58H64N18O2/c77-37-50-9-5-23-76(50)49-18-14-46(15-19-49)67-53-63-39-66-58(70-53)75-30-28-73(29-31-75)56-62-36-45(33-41-6-2-1-3-7-41)52(69-56)44-12-10-42(11-13-44)32-43-34-60-55(61-35-43)72-24-26-74(27-25-72)57-65-40-64-54(71-57)68-47-16-20-51(21-17-47)78-38-48-8-4-22-59-48/h1-3,6-7,10-21,34-36,39-40,48,50,59,77H,4-5,8-9,22-33,37-38H2,(H,63,66,67,70)(H,64,65,68,71)/t48-,50+/m1/s1
• InChIKey: XRAKUWSWNUPFBY-NVSUHXRUSA-N
• XLogP: 6.72
• TPSA: 210.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.27
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol (CID 144832561) is [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(-c5ccc(Cc6cnc(N7CCN(c8ncnc(Nc9ccc(OC[C@H]%10CCCN%10)cc9)n8)CC7)nc6)cc5)n4)CC3)n2)cc1.

What is the InChIKey of [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol?

The InChIKey is XRAKUWSWNUPFBY-NVSUHXRUSA-N. The full InChI is InChI=1S/C58H64N18O2/c77-37-50-9-5-23-76(50)49-18-14-46(15-19-49)67-53-63-39-66-58(70-53)75-30-28-73(29-31-75)56-62-36-45(33-41-6-2-1-3-7-41)52(69-56)44-12-10-42(11-13-44)32-43-34-60-55(61-35-43)72-24-26-74(27-25-72)57-65-40-64-54(71-57)68-47-16-20-51(21-17-47)78-38-48-8-4-22-59-48/h1-3,6-7,10-21,34-36,39-40,48,50,59,77H,4-5,8-9,22-33,37-38H2,(H,63,66,67,70)(H,64,65,68,71)/t48-,50+/m1/s1.

What are the key properties of [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol?

[(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol has a molecular weight of 1045.27 g/mol, XLogP of 6.72, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[[4-[4-[5-benzyl-4-[4-[[2-[4-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 144832561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).