N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C27H28F4N10O2 — CID 58876746

About N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876746) has the molecular formula C27H28F4N10O2 and a molecular weight of 600.58 g/mol. Its IUPAC name is N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 58876746
• Molecular Formula: C27H28F4N10O2
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.23
• IUPAC Name: N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: Cc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H28F4N10O2/c1-17-15-41(16-35-17)21-11-18(27(29,30)31)10-20(12-21)36-19-2-3-23(33-13-19)25(42)38-39-26-34-14-22(28)24(37-26)32-4-5-40-6-8-43-9-7-40/h2-3,10-16,36H,4-9H2,1H3,(H,38,42)(H2,32,34,37,39)
• InChIKey: RJGGDLIHGBKSKV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 134.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876746) is N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The InChIKey is RJGGDLIHGBKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N10O2/c1-17-15-41(16-35-17)21-11-18(27(29,30)31)10-20(12-21)36-19-2-3-23(33-13-19)25(42)38-39-26-34-14-22(28)24(37-26)32-4-5-40-6-8-43-9-7-40/h2-3,10-16,36H,4-9H2,1H3,(H,38,42)(H2,32,34,37,39).

What are the key properties of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 600.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).