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

C25H30ClFN8O4 — CID 155624422

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

2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 155624422) has the molecular formula C25H30ClFN8O4 and a molecular weight of 561.02 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol
• PubChem CID: 155624422
• Molecular Formula: C25H30ClFN8O4
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CC(CN(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C25H30ClFN8O4/c1-25(2,36)15-6-17(27)16(26)7-18(15)30-23-28-13-29-24(32-23)31-19-8-21(35(37)38)20(9-22(19)39-5)34-11-14(12-34)10-33(3)4/h6-9,13-14,36H,10-12H2,1-5H3,(H2,28,29,30,31,32)
• InChIKey: GHWSXYPYQYCFOA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
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-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol (CID 155624422) is 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol.

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

The canonical SMILES for 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2CC(CN(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

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

The InChIKey is GHWSXYPYQYCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN8O4/c1-25(2,36)15-6-17(27)16(26)7-18(15)30-23-28-13-29-24(32-23)31-19-8-21(35(37)38)20(9-22(19)39-5)34-11-14(12-34)10-33(3)4/h6-9,13-14,36H,10-12H2,1-5H3,(H2,28,29,30,31,32).

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

2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 561.02 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[4-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155624422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).