[3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate

C27H21F3N4O4S — CID 67386038

About [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate

[3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67386038) has the molecular formula C27H21F3N4O4S and a molecular weight of 554.55 g/mol. Its IUPAC name is [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67386038
• Molecular Formula: C27H21F3N4O4S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.12
• IUPAC Name: [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cc2ccccc2s1)N1CCc2c(-c3cccc(OC(=O)C(F)(F)F)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C27H21F3N4O4S/c28-27(29,30)25(36)38-18-6-3-5-17(14-18)22-19-8-9-34(23(19)32-26(31-22)33-10-12-37-13-11-33)24(35)21-15-16-4-1-2-7-20(16)39-21/h1-7,14-15H,8-13H2
• InChIKey: BXOYESNHKVJREG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 67386038) is [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is O=C(c1cc2ccccc2s1)N1CCc2c(-c3cccc(OC(=O)C(F)(F)F)c3)nc(N3CCOCC3)nc21.

What is the InChIKey of [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is BXOYESNHKVJREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4S/c28-27(29,30)25(36)38-18-6-3-5-17(14-18)22-19-8-9-34(23(19)32-26(31-22)33-10-12-37-13-11-33)24(35)21-15-16-4-1-2-7-20(16)39-21/h1-7,14-15H,8-13H2.

What are the key properties of [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

[3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 554.55 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67386038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).