N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid

C25H25ClF3N5O6S — CID 56849849

About N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid (PubChem CID 56849849) has the molecular formula C25H25ClF3N5O6S and a molecular weight of 616.02 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid
• PubChem CID: 56849849
• Molecular Formula: C25H25ClF3N5O6S
• Molecular Weight: 616.02 g/mol
• Exact Mass: 615.12
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.O=C(CCO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C24H21ClF3N5O3.CH4O3S/c25-18-13-16(4-5-20(18)36-17-3-1-2-15(12-17)24(26,27)28)32-23-22-19(30-14-31-23)6-9-33(22)10-8-29-21(35)7-11-34;1-5(2,3)4/h1-6,9,12-14,34H,7-8,10-11H2,(H,29,35)(H,30,31,32);1H3,(H,2,3,4)
• InChIKey: IPIRODTWZNKFHJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.02
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid (CID 56849849) is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid is CS(=O)(=O)O.O=C(CCO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid?

The InChIKey is IPIRODTWZNKFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3.CH4O3S/c25-18-13-16(4-5-20(18)36-17-3-1-2-15(12-17)24(26,27)28)32-23-22-19(30-14-31-23)6-9-33(22)10-8-29-21(35)7-11-34;1-5(2,3)4/h1-6,9,12-14,34H,7-8,10-11H2,(H,29,35)(H,30,31,32);1H3,(H,2,3,4).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid?

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid has a molecular weight of 616.02 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide;methanesulfonic acid is sourced from PubChem (CID 56849849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).