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

C33H32F3N7O3 — CID 67385889

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

[3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67385889) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67385889
• Molecular Formula: C33H32F3N7O3
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.25
• IUPAC Name: [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccnc(N3CCN(c4ccccc4)CC3)c2)c1)C(F)(F)F
• InChI: InChI=1S/C33H32F3N7O3/c34-33(35,36)31(44)46-26-8-4-5-23(21-26)29-27-10-12-43(30(27)39-32(38-29)42-17-19-45-20-18-42)25-9-11-37-28(22-25)41-15-13-40(14-16-41)24-6-2-1-3-7-24/h1-9,11,21-22H,10,12-20H2
• InChIKey: FLNAUDHUZGIKMG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 87.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 67385889) is [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-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-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccnc(N3CCN(c4ccccc4)CC3)c2)c1)C(F)(F)F.

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

The InChIKey is FLNAUDHUZGIKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c34-33(35,36)31(44)46-26-8-4-5-23(21-26)29-27-10-12-43(30(27)39-32(38-29)42-17-19-45-20-18-42)25-9-11-37-28(22-25)41-15-13-40(14-16-41)24-6-2-1-3-7-24/h1-9,11,21-22H,10,12-20H2.

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

[3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 631.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67385889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).