N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide

C30H31FN6O3 — CID 58876780

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide (PubChem CID 58876780) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide
• PubChem CID: 58876780
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide
• SMILES: CC(C)c1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C30H31FN6O3/c1-19(2)26-17-23(33-22-8-6-20(7-9-22)21-4-3-5-24(38)16-21)10-11-25(26)29(39)35-36-30-32-18-27(31)28(34-30)37-12-14-40-15-13-37/h3-11,16-19,33,38H,12-15H2,1-2H3,(H,35,39)(H,32,34,36)
• InChIKey: JTIKCWVVBPMTRM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.45
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 N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide (CID 58876780) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide.

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

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide is CC(C)c1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.

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

The InChIKey is JTIKCWVVBPMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-19(2)26-17-23(33-22-8-6-20(7-9-22)21-4-3-5-24(38)16-21)10-11-25(26)29(39)35-36-30-32-18-27(31)28(34-30)37-12-14-40-15-13-37/h3-11,16-19,33,38H,12-15H2,1-2H3,(H,35,39)(H,32,34,36).

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide has a molecular weight of 542.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide is sourced from PubChem (CID 58876780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).