N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide

C25H25ClFN5O4S — CID 90898589

About N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide

N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide (PubChem CID 90898589) has the molecular formula C25H25ClFN5O4S and a molecular weight of 546.02 g/mol. Its IUPAC name is N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
• PubChem CID: 90898589
• Molecular Formula: C25H25ClFN5O4S
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
• SMILES: C=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCNS(C)(=O)=O)c34)cc2Cl)c1
• InChI: InChI=1S/C25H25ClFN5O4S/c1-17(27)18-4-3-5-20(14-18)36-23-7-6-19(15-21(23)26)31-25-24-22(28-16-29-25)8-10-32(24)11-13-35-12-9-30-37(2,33)34/h3-8,10,14-16,30H,1,9,11-13H2,2H3,(H,28,29,31)
• InChIKey: MBUZEWZSJZMFOE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide (CID 90898589) is N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide is C=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCNS(C)(=O)=O)c34)cc2Cl)c1.

What is the InChIKey of N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide?

The InChIKey is MBUZEWZSJZMFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O4S/c1-17(27)18-4-3-5-20(14-18)36-23-7-6-19(15-21(23)26)31-25-24-22(28-16-29-25)8-10-32(24)11-13-35-12-9-30-37(2,33)34/h3-8,10,14-16,30H,1,9,11-13H2,2H3,(H,28,29,31).

What are the key properties of N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide?

N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide has a molecular weight of 546.02 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 90898589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).