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

C30H31FN6O3 — CID 58877030

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide (PubChem CID 58877030) 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-propylbenzohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide
• PubChem CID: 58877030
• 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-propylbenzohydrazide
• SMILES: CCCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C30H31FN6O3/c1-2-4-22-17-24(33-23-9-7-20(8-10-23)21-5-3-6-25(38)18-21)11-12-26(22)29(39)35-36-30-32-19-27(31)28(34-30)37-13-15-40-16-14-37/h3,5-12,17-19,33,38H,2,4,13-16H2,1H3,(H,35,39)(H,32,34,36)
• InChIKey: XNENPRRNLHRDJS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.28
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-propylbenzohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide (CID 58877030) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide.

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

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide is CCCc1cc(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-propylbenzohydrazide?

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide has a molecular weight of 542.62 g/mol, XLogP of 5.28, 9 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-propylbenzohydrazide is sourced from PubChem (CID 58877030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).