2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid

C28H29F3N6O4 — CID 174786175

About 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid

2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid (PubChem CID 174786175) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid
• PubChem CID: 174786175
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC4CN(C(=O)O)C4C(C)(C)C)c3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C28H29F3N6O4/c1-5-22(38)33-16-8-6-9-17(12-16)34-24-20(28(29,30)31)14-32-25(36-24)35-18-10-7-11-19(13-18)41-21-15-37(26(39)40)23(21)27(2,3)4/h5-14,21,23H,1,15H2,2-4H3,(H,33,38)(H,39,40)(H2,32,34,35,36)
• InChIKey: VQCUOUPRBRVAQO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid (CID 174786175) is 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC4CN(C(=O)O)C4C(C)(C)C)c3)ncc2C(F)(F)F)c1.

What is the InChIKey of 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid?

The InChIKey is VQCUOUPRBRVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-5-22(38)33-16-8-6-9-17(12-16)34-24-20(28(29,30)31)14-32-25(36-24)35-18-10-7-11-19(13-18)41-21-15-37(26(39)40)23(21)27(2,3)4/h5-14,21,23H,1,15H2,2-4H3,(H,33,38)(H,39,40)(H2,32,34,35,36).

What are the key properties of 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid?

2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 6.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid is sourced from PubChem (CID 174786175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).