3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol

C28H33F3N6O4 — CID 69347179

About 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol

3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol (PubChem CID 69347179) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol
• PubChem CID: 69347179
• Molecular Formula: C28H33F3N6O4
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.25
• IUPAC Name: 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol
• SMILES: O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1N(CC1CCC(NCCCO)CC1)c1ccccc1
• InChI: InChI=1S/C28H33F3N6O4/c29-28(30,31)41-25-10-5-4-7-21(25)17-33-27-34-18-24(37(39)40)26(35-27)36(23-8-2-1-3-9-23)19-20-11-13-22(14-12-20)32-15-6-16-38/h1-5,7-10,18,20,22,32,38H,6,11-17,19H2,(H,33,34,35)
• InChIKey: ZIJIKDUZFBZSJA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 125.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol?

The IUPAC name of 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol (CID 69347179) is 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol.

What is the SMILES notation for 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol?

The canonical SMILES for 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1N(CC1CCC(NCCCO)CC1)c1ccccc1.

What is the InChIKey of 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol?

The InChIKey is ZIJIKDUZFBZSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4/c29-28(30,31)41-25-10-5-4-7-21(25)17-33-27-34-18-24(37(39)40)26(35-27)36(23-8-2-1-3-9-23)19-20-11-13-22(14-12-20)32-15-6-16-38/h1-5,7-10,18,20,22,32,38H,6,11-17,19H2,(H,33,34,35).

What are the key properties of 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol?

3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol has a molecular weight of 574.60 g/mol, XLogP of 5.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol is sourced from PubChem (CID 69347179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).