4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C28H33F3N6O2 — CID 118054245

About 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 118054245) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 118054245
• Molecular Formula: C28H33F3N6O2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.26
• IUPAC Name: 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: CCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ccn4CC3CCOCC3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H33F3N6O2/c1-2-36-9-3-19(4-10-36)8-14-39-27-23(28(29,30)31)15-21(17-33-27)25-22-5-11-37(18-20-6-12-38-13-7-20)26(22)35-24(16-32)34-25/h5,11,15,17,19-20H,2-4,6-10,12-14,18H2,1H3
• InChIKey: CYXWZRRGFDEEJK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 89.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 118054245) is 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCN1CCC(CCOc2ncc(-c3nc(C#N)nc4c3ccn4CC3CCOCC3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is CYXWZRRGFDEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-2-36-9-3-19(4-10-36)8-14-39-27-23(28(29,30)31)15-21(17-33-27)25-22-5-11-37(18-20-6-12-38-13-7-20)26(22)35-24(16-32)34-25/h5,11,15,17,19-20H,2-4,6-10,12-14,18H2,1H3.

What are the key properties of 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 542.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118054245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).