3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride

C24H23Cl2F3N4O4 — CID 67520502

About 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride

3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride (PubChem CID 67520502) has the molecular formula C24H23Cl2F3N4O4 and a molecular weight of 559.37 g/mol. Its IUPAC name is 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride
• PubChem CID: 67520502
• Molecular Formula: C24H23Cl2F3N4O4
• Molecular Weight: 559.37 g/mol
• Exact Mass: 558.10
• IUPAC Name: 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride
• SMILES: Cl.OCC(O)COCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C24H22ClF3N4O4.ClH/c25-19-11-16(4-5-21(19)36-18-3-1-2-15(10-18)24(26,27)28)31-23-22-20(29-14-30-23)6-7-32(22)8-9-35-13-17(34)12-33;/h1-7,10-11,14,17,33-34H,8-9,12-13H2,(H,29,30,31);1H
• InChIKey: XFPJJPXBGZIVDE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.37
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
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 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride?

The IUPAC name of 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride (CID 67520502) is 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride.

What is the SMILES notation for 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride?

The canonical SMILES for 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride is Cl.OCC(O)COCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

What is the InChIKey of 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride?

The InChIKey is XFPJJPXBGZIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4.ClH/c25-19-11-16(4-5-21(19)36-18-3-1-2-15(10-18)24(26,27)28)31-23-22-20(29-14-30-23)6-7-32(22)8-9-35-13-17(34)12-33;/h1-7,10-11,14,17,33-34H,8-9,12-13H2,(H,29,30,31);1H.

What are the key properties of 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride?

3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride has a molecular weight of 559.37 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 67520502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).