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

C29H31F3N6O4 — CID 67385607

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

[3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67385607) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is [3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-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-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67385607
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: [3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CC1CN(c2cc(N3CCc4c(-c5cccc(OC(=O)C(F)(F)F)c5)nc(N5CCOCC5)nc43)ccn2)CC(C)O1
• InChI: InChI=1S/C29H31F3N6O4/c1-18-16-37(17-19(2)41-18)24-15-21(6-8-33-24)38-9-7-23-25(34-28(35-26(23)38)36-10-12-40-13-11-36)20-4-3-5-22(14-20)42-27(39)29(30,31)32/h3-6,8,14-15,18-19H,7,9-13,16-17H2,1-2H3
• InChIKey: FUTLNSXUSWINKO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 93.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.15
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-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-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-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 67385607) is [3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-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-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-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-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is CC1CN(c2cc(N3CCc4c(-c5cccc(OC(=O)C(F)(F)F)c5)nc(N5CCOCC5)nc43)ccn2)CC(C)O1.

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

The InChIKey is FUTLNSXUSWINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-18-16-37(17-19(2)41-18)24-15-21(6-8-33-24)38-9-7-23-25(34-28(35-26(23)38)36-10-12-40-13-11-36)20-4-3-5-22(14-20)42-27(39)29(30,31)32/h3-6,8,14-15,18-19H,7,9-13,16-17H2,1-2H3.

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

[3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 584.60 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67385607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).