4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide

C31H32ClFN6O3 — CID 58877004

About 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide

4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide (PubChem CID 58877004) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide
• PubChem CID: 58877004
• Molecular Formula: C31H32ClFN6O3
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide
• SMILES: CC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C31H32ClFN6O3/c1-19(2)12-22-15-24(35-25-14-21(13-23(32)17-25)20-4-3-5-26(40)16-20)6-7-27(22)30(41)37-38-31-34-18-28(33)29(36-31)39-8-10-42-11-9-39/h3-7,13-19,35,40H,8-12H2,1-2H3,(H,37,41)(H,34,36,38)
• InChIKey: YBIIQGWMZNIFMS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?

The IUPAC name of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide (CID 58877004) is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide.

What is the SMILES notation for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?

The canonical SMILES for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide is CC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.

What is the InChIKey of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?

The InChIKey is YBIIQGWMZNIFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-19(2)12-22-15-24(35-25-14-21(13-23(32)17-25)20-4-3-5-26(40)16-20)6-7-27(22)30(41)37-38-31-34-18-28(33)29(36-31)39-8-10-42-11-9-39/h3-7,13-19,35,40H,8-12H2,1-2H3,(H,37,41)(H,34,36,38).

What are the key properties of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?

4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide has a molecular weight of 591.09 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 58877004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).