(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

C29H37F3N6O2 — CID 134524252

About (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 134524252) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 134524252
• Molecular Formula: C29H37F3N6O2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCCC(F)(F)F)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C29H37F3N6O2/c1-18-14-21(15-19(2)35-18)27(40)37-12-8-20(9-13-37)25-17-38(22-4-6-23(39)7-5-22)26-24(25)16-34-28(36-26)33-11-3-10-29(30,31)32/h14-17,20,22-23,39H,3-13H2,1-2H3,(H,33,34,36)
• InChIKey: UFCBFGGBPWUKAF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 134524252) is (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCCC(F)(F)F)ncc34)CC2)cc(C)n1.

What is the InChIKey of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The InChIKey is UFCBFGGBPWUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-18-14-21(15-19(2)35-18)27(40)37-12-8-20(9-13-37)25-17-38(22-4-6-23(39)7-5-22)26-24(25)16-34-28(36-26)33-11-3-10-29(30,31)32/h14-17,20,22-23,39H,3-13H2,1-2H3,(H,33,34,36).

What are the key properties of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 558.65 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 134524252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).