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

C26H32ClFN8O5 — CID 149395949

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

2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 149395949) has the molecular formula C26H32ClFN8O5 and a molecular weight of 591.04 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-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-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol
• PubChem CID: 149395949
• Molecular Formula: C26H32ClFN8O5
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CCOC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C26H32ClFN8O5/c1-26(2,37)16-8-18(28)17(27)9-19(16)31-24-29-14-30-25(33-24)32-20-10-22(36(38)39)21(11-23(20)40-5)35-6-7-41-13-15(35)12-34(3)4/h8-11,14-15,37H,6-7,12-13H2,1-5H3,(H2,29,30,31,32,33)/t15-/m0/s1
• InChIKey: YOLMDCHCPMFDSF-HNNXBMFYSA-N
• XLogP: 4.06
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(3S)-3-[(dimethylamino)methyl]morpholin-4-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-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol (CID 149395949) is 2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-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-[(3S)-3-[(dimethylamino)methyl]morpholin-4-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-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2CCOC[C@@H]2CN(C)C)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-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol?

The InChIKey is YOLMDCHCPMFDSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H32ClFN8O5/c1-26(2,37)16-8-18(28)17(27)9-19(16)31-24-29-14-30-25(33-24)32-20-10-22(36(38)39)21(11-23(20)40-5)35-6-7-41-13-15(35)12-34(3)4/h8-11,14-15,37H,6-7,12-13H2,1-5H3,(H2,29,30,31,32,33)/t15-/m0/s1.

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

2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 591.04 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 149395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).