2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol

C24H30ClFN8O4 — CID 158444205

About 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol

2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol (PubChem CID 158444205) has the molecular formula C24H30ClFN8O4 and a molecular weight of 549.01 g/mol. Its IUPAC name is 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol
• PubChem CID: 158444205
• Molecular Formula: C24H30ClFN8O4
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1
• InChI: InChI=1S/C24H30ClFN8O4/c1-24(2,35)20-15(8-7-14(25)21(20)26)29-22-27-13-28-23(31-22)30-16-11-18(34(36)37)17(12-19(16)38-6)33(5)10-9-32(3)4/h7-8,11-13,35H,9-10H2,1-6H3,(H2,27,28,29,30,31)
• InChIKey: WVIFGOKNXNBGSE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	4.29
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-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol (CID 158444205) is 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol?

The canonical SMILES for 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1.

What is the InChIKey of 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol?

The InChIKey is WVIFGOKNXNBGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN8O4/c1-24(2,35)20-15(8-7-14(25)21(20)26)29-22-27-13-28-23(31-22)30-16-11-18(34(36)37)17(12-19(16)38-6)33(5)10-9-32(3)4/h7-8,11-13,35H,9-10H2,1-6H3,(H2,27,28,29,30,31).

What are the key properties of 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol?

2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol has a molecular weight of 549.01 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol is sourced from PubChem (CID 158444205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).