[2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate

C₂₈H₂₇F₂N₅O₄ — CID 175053939

About [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate

[2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate (PubChem CID 175053939) has the molecular formula C₂₈H₂₇F₂N₅O₄ and a molecular weight of 535.55 g/mol. Its IUPAC name is [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate
• PubChem CID: 175053939
• Molecular Formula: C₂₈H₂₇F₂N₅O₄
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate
• SMILES: C=CC(=O)ON1CCC1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C28H27F2N5O4/c1-3-24(36)39-35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)
• InChIKey: DYMOBXBQNKTLES-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate?

The IUPAC name of [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate (CID 175053939) is [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate.

What is the SMILES notation for [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate?

The canonical SMILES for [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate is C=CC(=O)ON1CCC1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate?

The InChIKey is DYMOBXBQNKTLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-3-24(36)39-35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33).

What are the key properties of [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate?

[2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate has a molecular weight of 535.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate is sourced from PubChem (CID 175053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175053939 — identifiers, structure, computed properties (public domain)

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