3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol

C30H29F4N7O2 — CID 58876840

About 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol

3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58876840) has the molecular formula C30H29F4N7O2 and a molecular weight of 595.60 g/mol. Its IUPAC name is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

• Compound Name: 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
• PubChem CID: 58876840
• Molecular Formula: C30H29F4N7O2
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.23
• IUPAC Name: 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
• SMILES: CCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F4N7O2/c1-2-4-26-27(38-23-14-20(13-21(16-23)30(32,33)34)19-5-3-6-24(42)15-19)8-7-22(37-26)17-36-40-29-35-18-25(31)28(39-29)41-9-11-43-12-10-41/h3,5-8,13-18,38,42H,2,4,9-12H2,1H3,(H,35,39,40)/b36-17+
• InChIKey: MSLGAMNIGPEYTE-KULFSUQXSA-N
• XLogP: 6.38
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?

The IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol (CID 58876840) is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol.

What is the SMILES notation for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?

The canonical SMILES for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol is CCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?

The InChIKey is MSLGAMNIGPEYTE-KULFSUQXSA-N. The full InChI is InChI=1S/C30H29F4N7O2/c1-2-4-26-27(38-23-14-20(13-21(16-23)30(32,33)34)19-5-3-6-24(42)15-19)8-7-22(37-26)17-36-40-29-35-18-25(31)28(39-29)41-9-11-43-12-10-41/h3,5-8,13-18,38,42H,2,4,9-12H2,1H3,(H,35,39,40)/b36-17+.

What are the key properties of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?

3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 595.60 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58876840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).