4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile

C24H19ClF3N5O3 — CID 56851288

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 56851288) has the molecular formula C24H19ClF3N5O3 and a molecular weight of 517.90 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile
• PubChem CID: 56851288
• Molecular Formula: C24H19ClF3N5O3
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.11
• IUPAC Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile
• SMILES: N#Cc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1CCOCCO
• InChI: InChI=1S/C24H19ClF3N5O3/c25-19-11-16(4-5-21(19)36-18-3-1-2-15(10-18)24(26,27)28)32-23-22-20(30-14-31-23)12-17(13-29)33(22)6-8-35-9-7-34/h1-5,10-12,14,34H,6-9H2,(H,30,31,32)
• InChIKey: WTCWMZHEAXFWPJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 56851288) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile is N#Cc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1CCOCCO.

What is the InChIKey of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The InChIKey is WTCWMZHEAXFWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O3/c25-19-11-16(4-5-21(19)36-18-3-1-2-15(10-18)24(26,27)28)32-23-22-20(30-14-31-23)12-17(13-29)33(22)6-8-35-9-7-34/h1-5,10-12,14,34H,6-9H2,(H,30,31,32).

What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 517.90 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 56851288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).