[3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate

C25H23ClF3N5O5S — CID 87431115

About [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate

[3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate (PubChem CID 87431115) has the molecular formula C25H23ClF3N5O5S and a molecular weight of 598.00 g/mol. Its IUPAC name is [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate
• PubChem CID: 87431115
• Molecular Formula: C25H23ClF3N5O5S
• Molecular Weight: 598.00 g/mol
• Exact Mass: 597.11
• IUPAC Name: [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate
• SMILES: CS(=O)(=O)OCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C25H23ClF3N5O5S/c1-40(36,37)38-12-8-22(35)30-9-11-34-10-7-20-23(34)24(32-15-31-20)33-17-5-6-21(19(26)14-17)39-18-4-2-3-16(13-18)25(27,28)29/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,30,35)(H,31,32,33)
• InChIKey: AFNGRUYISMKGOC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', '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]ethylamino]-3-oxopropyl] methanesulfonate?

The IUPAC name of [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate (CID 87431115) is [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate.

What is the SMILES notation for [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate?

The canonical SMILES for [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate is CS(=O)(=O)OCCC(=O)NCCn1ccc2ncnc(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]ethylamino]-3-oxopropyl] methanesulfonate?

The InChIKey is AFNGRUYISMKGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O5S/c1-40(36,37)38-12-8-22(35)30-9-11-34-10-7-20-23(34)24(32-15-31-20)33-17-5-6-21(19(26)14-17)39-18-4-2-3-16(13-18)25(27,28)29/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,30,35)(H,31,32,33).

What are the key properties of [3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate?

[3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-3-oxopropyl] methanesulfonate has a molecular weight of 598.00 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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]ethylamino]-3-oxopropyl] methanesulfonate is sourced from PubChem (CID 87431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).