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

C26H32ClFN8O4 — CID 155624426

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

2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol (PubChem CID 155624426) has the molecular formula C26H32ClFN8O4 and a molecular weight of 575.05 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol
• PubChem CID: 155624426
• Molecular Formula: C26H32ClFN8O4
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol
• SMILES: CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N3CC[C@@H]3CN(C)C)cc2OC)n1
• InChI: InChI=1S/C26H32ClFN8O4/c1-6-26(2,37)16-9-18(28)17(27)10-19(16)31-24-29-14-30-25(33-24)32-20-11-22(36(38)39)21(12-23(20)40-5)35-8-7-15(35)13-34(3)4/h9-12,14-15,37H,6-8,13H2,1-5H3,(H2,29,30,31,32,33)/t15-,26?/m1/s1
• InChIKey: ZQPZQZNSECIYDD-GJNAARLKSA-N
• XLogP: 4.83
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	4.83
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-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol?

The IUPAC name of 2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol (CID 155624426) is 2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol.

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

The canonical SMILES for 2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol is CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N3CC[C@@H]3CN(C)C)cc2OC)n1.

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

The InChIKey is ZQPZQZNSECIYDD-GJNAARLKSA-N. The full InChI is InChI=1S/C26H32ClFN8O4/c1-6-26(2,37)16-9-18(28)17(27)10-19(16)31-24-29-14-30-25(33-24)32-20-11-22(36(38)39)21(12-23(20)40-5)35-8-7-15(35)13-34(3)4/h9-12,14-15,37H,6-8,13H2,1-5H3,(H2,29,30,31,32,33)/t15-,26?/m1/s1.

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

2-[4-chloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol has a molecular weight of 575.05 g/mol, XLogP of 4.83, 11 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-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol is sourced from PubChem (CID 155624426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).