4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine

C58H63F2N19O — CID 144832583

About 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine

4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 144832583) has the molecular formula C58H63F2N19O and a molecular weight of 1080.27 g/mol. Its IUPAC name is 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 144832583
• Molecular Formula: C58H63F2N19O
• Molecular Weight: 1080.27 g/mol
• Exact Mass: 1079.54
• IUPAC Name: 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
• SMILES: CN1CCN(c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)c(-c6cccc(Cc7cnc(N8CCN(c9ncnc(Nc%10ccc(O[C@H]%11CCCNC%11)cc%10F)n9)CC8)nc7)c6)n5)CC4)n3)cc2F)CC1
• InChI: InChI=1S/C58H63F2N19O/c1-74-17-19-75(20-18-74)51-15-12-45(32-49(51)60)69-53-65-38-67-57(72-53)79-27-25-77(26-28-79)56-64-36-44(30-40-7-3-2-4-8-40)52(71-56)43-10-5-9-41(31-43)29-42-34-62-55(63-35-42)76-21-23-78(24-22-76)58-68-39-66-54(73-58)70-50-14-13-46(33-48(50)59)80-47-11-6-16-61-37-47/h2-5,7-10,12-15,31-36,38-39,47,61H,6,11,16-30,37H2,1H3,(H,65,67,69,72)(H,66,68,70,73)/t47-/m0/s1
• InChIKey: XWGKCCXXHUUTJP-MFERNQICSA-N
• XLogP: 6.79
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.27
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (CID 144832583) is 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine is CN1CCN(c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)c(-c6cccc(Cc7cnc(N8CCN(c9ncnc(Nc%10ccc(O[C@H]%11CCCNC%11)cc%10F)n9)CC8)nc7)c6)n5)CC4)n3)cc2F)CC1.

What is the InChIKey of 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is XWGKCCXXHUUTJP-MFERNQICSA-N. The full InChI is InChI=1S/C58H63F2N19O/c1-74-17-19-75(20-18-74)51-15-12-45(32-49(51)60)69-53-65-38-67-57(72-53)79-27-25-77(26-28-79)56-64-36-44(30-40-7-3-2-4-8-40)52(71-56)43-10-5-9-41(31-43)29-42-34-62-55(63-35-42)76-21-23-78(24-22-76)58-68-39-66-54(73-58)70-50-14-13-46(33-48(50)59)80-47-11-6-16-61-37-47/h2-5,7-10,12-15,31-36,38-39,47,61H,6,11,16-30,37H2,1H3,(H,65,67,69,72)(H,66,68,70,73)/t47-/m0/s1.

What are the key properties of 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?

4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 1080.27 g/mol, XLogP of 6.79, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-benzyl-4-[3-[[2-[4-[4-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyanilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 144832583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).