N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C31H35F3N6O2 — CID 68564336

About N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68564336) has the molecular formula C31H35F3N6O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 68564336
• Molecular Formula: C31H35F3N6O2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccccc3C(F)(F)F)OC3CCNCC3)cc12
• InChI: InChI=1S/C31H35F3N6O2/c1-20(41)36-17-18-37-29-24-19-26(38-30(24)40-28(39-29)22-8-3-2-4-9-22)27(42-23-13-15-35-16-14-23)12-11-21-7-5-6-10-25(21)31(32,33)34/h2-10,19,23,27,35H,11-18H2,1H3,(H,36,41)(H2,37,38,39,40)
• InChIKey: PJGJKWCAVALSFN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68564336) is N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccccc3C(F)(F)F)OC3CCNCC3)cc12.

What is the InChIKey of N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is PJGJKWCAVALSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O2/c1-20(41)36-17-18-37-29-24-19-26(38-30(24)40-28(39-29)22-8-3-2-4-9-22)27(42-23-13-15-35-16-14-23)12-11-21-7-5-6-10-25(21)31(32,33)34/h2-10,19,23,27,35H,11-18H2,1H3,(H,36,41)(H2,37,38,39,40).

What are the key properties of N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 580.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-phenyl-6-[1-piperidin-4-yloxy-3-[2-(trifluoromethyl)phenyl]propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68564336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).