2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

C24H22ClF3N4O3 — CID 56851166

About 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (PubChem CID 56851166) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
• PubChem CID: 56851166
• Molecular Formula: C24H22ClF3N4O3
• Molecular Weight: 506.91 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
• SMILES: Cc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1CCOCCO
• InChI: InChI=1S/C24H22ClF3N4O3/c1-15-11-20-22(32(15)7-9-34-10-8-33)23(30-14-29-20)31-17-5-6-21(19(25)13-17)35-18-4-2-3-16(12-18)24(26,27)28/h2-6,11-14,33H,7-10H2,1H3,(H,29,30,31)
• InChIKey: MCEJMTKEBSFUJK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.91
LogP ≤ 5	5.96
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-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (CID 56851166) is 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is Cc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1CCOCCO.

What is the InChIKey of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The InChIKey is MCEJMTKEBSFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-15-11-20-22(32(15)7-9-34-10-8-33)23(30-14-29-20)31-17-5-6-21(19(25)13-17)35-18-4-2-3-16(12-18)24(26,27)28/h2-6,11-14,33H,7-10H2,1H3,(H,29,30,31).

What are the key properties of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol has a molecular weight of 506.91 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-6-methylpyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is sourced from PubChem (CID 56851166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).