4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

C28H34FN5O3 — CID 135370188

About 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (PubChem CID 135370188) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
• PubChem CID: 135370188
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
• SMILES: COCCOc1ccc(Nc2ncc(F)c(N3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1
• InChI: InChI=1S/C28H34FN5O3/c1-28(2,3)20-7-5-19(6-8-20)26(35)31-22-13-14-34(18-22)25-24(29)17-30-27(33-25)32-21-9-11-23(12-10-21)37-16-15-36-4/h5-12,17,22H,13-16,18H2,1-4H3,(H,31,35)(H,30,32,33)
• InChIKey: VXXRXVRARNQORU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (CID 135370188) is 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is COCCOc1ccc(Nc2ncc(F)c(N3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

The InChIKey is VXXRXVRARNQORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-28(2,3)20-7-5-19(6-8-20)26(35)31-22-13-14-34(18-22)25-24(29)17-30-27(33-25)32-21-9-11-23(12-10-21)37-16-15-36-4/h5-12,17,22H,13-16,18H2,1-4H3,(H,31,35)(H,30,32,33).

What are the key properties of 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?

4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 507.61 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 135370188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).