5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C27H26ClFN8O3 — CID 170125496

About 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 170125496) has the molecular formula C27H26ClFN8O3 and a molecular weight of 565.01 g/mol. Its IUPAC name is 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
• PubChem CID: 170125496
• Molecular Formula: C27H26ClFN8O3
• Molecular Weight: 565.01 g/mol
• Exact Mass: 564.18
• IUPAC Name: 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(CNc3cccc(O)c3)c2)cn1
• InChI: InChI=1S/C27H26ClFN8O3/c28-18-10-17(14-30-19-2-1-3-22(38)13-19)11-21(12-18)33-20-4-5-24(31-15-20)26(39)35-36-27-32-16-23(29)25(34-27)37-6-8-40-9-7-37/h1-5,10-13,15-16,30,33,38H,6-9,14H2,(H,35,39)(H,32,34,36)
• InChIKey: NIAOFSODDMXALB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.01
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The IUPAC name of 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 170125496) is 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

What is the SMILES notation for 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The canonical SMILES for 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(CNc3cccc(O)c3)c2)cn1.

What is the InChIKey of 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The InChIKey is NIAOFSODDMXALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O3/c28-18-10-17(14-30-19-2-1-3-22(38)13-19)11-21(12-18)33-20-4-5-24(31-15-20)26(39)35-36-27-32-16-23(29)25(34-27)37-6-8-40-9-7-37/h1-5,10-13,15-16,30,33,38H,6-9,14H2,(H,35,39)(H,32,34,36).

What are the key properties of 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 565.01 g/mol, XLogP of 4.32, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-5-[(3-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 170125496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).