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

C25H30Cl2N8O4 — CID 147265197

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

2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol (PubChem CID 147265197) has the molecular formula C25H30Cl2N8O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is 2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
• PubChem CID: 147265197
• Molecular Formula: C25H30Cl2N8O4
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
• SMILES: COc1cc(N2CC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1
• InChI: InChI=1S/C25H30Cl2N8O4/c1-25(2,36)15-8-16(26)17(27)9-18(15)30-23-28-13-29-24(32-23)31-19-10-21(35(37)38)20(11-22(19)39-5)34-7-6-14(34)12-33(3)4/h8-11,13-14,36H,6-7,12H2,1-5H3,(H2,28,29,30,31,32)/t14-/m1/s1
• InChIKey: CPINNHADGBIVCW-CQSZACIVSA-N
• XLogP: 4.95
• 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	577.47
LogP ≤ 5	4.95
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-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The IUPAC name of 2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol (CID 147265197) is 2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol.

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

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

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

The InChIKey is CPINNHADGBIVCW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H30Cl2N8O4/c1-25(2,36)15-8-16(26)17(27)9-18(15)30-23-28-13-29-24(32-23)31-19-10-21(35(37)38)20(11-22(19)39-5)34-7-6-14(34)12-33(3)4/h8-11,13-14,36H,6-7,12H2,1-5H3,(H2,28,29,30,31,32)/t14-/m1/s1.

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

2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol has a molecular weight of 577.47 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 147265197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).