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

C24H20ClF3N4O3 — CID 24889436

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

[3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 24889436) has the molecular formula C24H20ClF3N4O3 and a molecular weight of 504.90 g/mol. Its IUPAC name is [3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 24889436
• Molecular Formula: C24H20ClF3N4O3
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.12
• IUPAC Name: [3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccccc2Cl)c1)C(F)(F)F
• InChI: InChI=1S/C24H20ClF3N4O3/c25-18-6-1-2-7-19(18)32-9-8-17-20(29-23(30-21(17)32)31-10-12-34-13-11-31)15-4-3-5-16(14-15)35-22(33)24(26,27)28/h1-7,14H,8-13H2
• InChIKey: SJJSWWQUBVLXPI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 24889436) is [3-[7-(2-chlorophenyl)-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-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccccc2Cl)c1)C(F)(F)F.

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

The InChIKey is SJJSWWQUBVLXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3/c25-18-6-1-2-7-19(18)32-9-8-17-20(29-23(30-21(17)32)31-10-12-34-13-11-31)15-4-3-5-16(14-15)35-22(33)24(26,27)28/h1-7,14H,8-13H2.

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

[3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 504.90 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 24889436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).