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

C23H19F3N4O4S — CID 67385873

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

[3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67385873) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67385873
• Molecular Formula: C23H19F3N4O4S
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.11
• IUPAC Name: [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cccs1)N1CCc2c(-c3cccc(OC(=O)C(F)(F)F)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C23H19F3N4O4S/c24-23(25,26)21(32)34-15-4-1-3-14(13-15)18-16-6-7-30(20(31)17-5-2-12-35-17)19(16)28-22(27-18)29-8-10-33-11-9-29/h1-5,12-13H,6-11H2
• InChIKey: ASCYQSFWASKVHK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	3.71
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-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 67385873) is [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is O=C(c1cccs1)N1CCc2c(-c3cccc(OC(=O)C(F)(F)F)c3)nc(N3CCOCC3)nc21.

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

The InChIKey is ASCYQSFWASKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c24-23(25,26)21(32)34-15-4-1-3-14(13-15)18-16-6-7-30(20(31)17-5-2-12-35-17)19(16)28-22(27-18)29-8-10-33-11-9-29/h1-5,12-13H,6-11H2.

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

[3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 504.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-morpholin-4-yl-7-(thiophene-2-carbonyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67385873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).