N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide

C29H38FN7O5 — CID 175533155

About N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide

N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide (PubChem CID 175533155) has the molecular formula C29H38FN7O5 and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide
• PubChem CID: 175533155
• Molecular Formula: C29H38FN7O5
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.29
• IUPAC Name: N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide
• SMILES: COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C4CCN(CCCC(O)NO)CC4)c3)n2)cc1
• InChI: InChI=1S/C29H38FN7O5/c1-41-16-17-42-24-9-7-21(8-10-24)34-29-31-19-25(30)27(35-29)32-22-4-2-5-23(18-22)33-28(39)20-11-14-37(15-12-20)13-3-6-26(38)36-40/h2,4-5,7-10,18-20,26,36,38,40H,3,6,11-17H2,1H3,(H,33,39)(H2,31,32,34,35)
• InChIKey: ORSZAODPPRDSJD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 153.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide (CID 175533155) is N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C4CCN(CCCC(O)NO)CC4)c3)n2)cc1.

What is the InChIKey of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide?

The InChIKey is ORSZAODPPRDSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O5/c1-41-16-17-42-24-9-7-21(8-10-24)34-29-31-19-25(30)27(35-29)32-22-4-2-5-23(18-22)33-28(39)20-11-14-37(15-12-20)13-3-6-26(38)36-40/h2,4-5,7-10,18-20,26,36,38,40H,3,6,11-17H2,1H3,(H,33,39)(H2,31,32,34,35).

What are the key properties of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide?

N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 3.86, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide is sourced from PubChem (CID 175533155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).