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

C25H32F2N8O4 — CID 147101907

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

2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol (PubChem CID 147101907) has the molecular formula C25H32F2N8O4 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol
• PubChem CID: 147101907
• Molecular Formula: C25H32F2N8O4
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol
• SMILES: CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1
• InChI: InChI=1S/C25H32F2N8O4/c1-7-25(2,36)15-10-16(26)17(27)11-18(15)30-23-28-14-29-24(32-23)31-19-12-21(35(37)38)20(13-22(19)39-6)34(5)9-8-33(3)4/h10-14,36H,7-9H2,1-6H3,(H2,28,29,30,31,32)
• InChIKey: BKUXKGYGNPIQJU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol (CID 147101907) is 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol.

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

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

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

The InChIKey is BKUXKGYGNPIQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O4/c1-7-25(2,36)15-10-16(26)17(27)11-18(15)30-23-28-14-29-24(32-23)31-19-12-21(35(37)38)20(13-22(19)39-6)34(5)9-8-33(3)4/h10-14,36H,7-9H2,1-6H3,(H2,28,29,30,31,32).

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

2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol has a molecular weight of 546.58 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol is sourced from PubChem (CID 147101907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).