N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride

C25H24Cl2F3N5O5S — CID 67520930

About N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride

N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride (PubChem CID 67520930) has the molecular formula C25H24Cl2F3N5O5S and a molecular weight of 634.46 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride
• PubChem CID: 67520930
• Molecular Formula: C25H24Cl2F3N5O5S
• Molecular Weight: 634.46 g/mol
• Exact Mass: 633.08
• IUPAC Name: N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride
• SMILES: CS(=O)(=O)CC(=O)NCCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21.Cl
• InChI: InChI=1S/C25H23ClF3N5O5S.ClH/c1-40(36,37)14-22(35)30-9-3-10-34-11-8-20-23(34)24(32-15-31-20)33-16-6-7-21(19(26)12-16)38-17-4-2-5-18(13-17)39-25(27,28)29;/h2,4-8,11-13,15H,3,9-10,14H2,1H3,(H,30,35)(H,31,32,33);1H
• InChIKey: CNOBDEFHGYGORP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.46
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride?

The IUPAC name of N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride (CID 67520930) is N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride.

What is the SMILES notation for N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride?

The canonical SMILES for N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride is CS(=O)(=O)CC(=O)NCCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21.Cl.

What is the InChIKey of N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride?

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

What are the key properties of N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride?

N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride has a molecular weight of 634.46 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride is sourced from PubChem (CID 67520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).