2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol

C25H34F2N8O2 — CID 139378136

About 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol

2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol (PubChem CID 139378136) has the molecular formula C25H34F2N8O2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol
• PubChem CID: 139378136
• Molecular Formula: C25H34F2N8O2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol
• SMILES: CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1
• InChI: InChI=1S/C25H34F2N8O2/c1-7-25(2,36)15-10-16(26)17(27)11-19(15)31-23-29-14-30-24(33-23)32-20-12-18(28)21(13-22(20)37-6)35(5)9-8-34(3)4/h10-14,36H,7-9,28H2,1-6H3,(H2,29,30,31,32,33)
• InChIKey: XNBORTZEHLSQTR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol?

The IUPAC name of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol (CID 139378136) is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol.

What is the SMILES notation for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol?

The canonical SMILES for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol is CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1.

What is the InChIKey of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol?

The InChIKey is XNBORTZEHLSQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N8O2/c1-7-25(2,36)15-10-16(26)17(27)11-19(15)31-23-29-14-30-24(33-23)32-20-12-18(28)21(13-22(20)37-6)35(5)9-8-34(3)4/h10-14,36H,7-9,28H2,1-6H3,(H2,29,30,31,32,33).

What are the key properties of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol?

2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol has a molecular weight of 516.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol is sourced from PubChem (CID 139378136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).