N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid

C24H29F3N6O4 — CID 68566227

About N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68566227) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68566227
• Molecular Formula: C24H29F3N6O4
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCNCC3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N6O2.C2HF3O2/c1-15(29)24-11-12-25-21-19-13-17(14-30-18-7-9-23-10-8-18)26-22(19)28-20(27-21)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,13,18,23H,7-12,14H2,1H3,(H,24,29)(H2,25,26,27,28);(H,6,7)
• InChIKey: YAQIDADSVYUTFS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 141.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 68566227) is N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCNCC3)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is YAQIDADSVYUTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.C2HF3O2/c1-15(29)24-11-12-25-21-19-13-17(14-30-18-7-9-23-10-8-18)26-22(19)28-20(27-21)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,13,18,23H,7-12,14H2,1H3,(H,24,29)(H2,25,26,27,28);(H,6,7).

What are the key properties of N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?

N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68566227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).