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

C31H24Cl2F3N5O4 — CID 162313792

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

2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 162313792) has the molecular formula C31H24Cl2F3N5O4 and a molecular weight of 658.46 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
• PubChem CID: 162313792
• Molecular Formula: C31H24Cl2F3N5O4
• Molecular Weight: 658.46 g/mol
• Exact Mass: 657.12
• IUPAC Name: 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
• SMILES: Cl.O=C1c2ccccc2C(=O)N1CCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C31H23ClF3N5O4.ClH/c32-24-17-20(8-9-26(24)44-21-5-3-4-19(16-21)31(33,34)35)38-28-27-25(36-18-37-28)10-11-39(27)12-14-43-15-13-40-29(41)22-6-1-2-7-23(22)30(40)42;/h1-11,16-18H,12-15H2,(H,36,37,38);1H
• InChIKey: ZUMQJXCUYCZITO-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.46
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride?

The IUPAC name of 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride (CID 162313792) is 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride.

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

The canonical SMILES for 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

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

The InChIKey is ZUMQJXCUYCZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3N5O4.ClH/c32-24-17-20(8-9-26(24)44-21-5-3-4-19(16-21)31(33,34)35)38-28-27-25(36-18-37-28)10-11-39(27)12-14-43-15-13-40-29(41)22-6-1-2-7-23(22)30(40)42;/h1-11,16-18H,12-15H2,(H,36,37,38);1H.

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

2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 658.46 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 162313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).