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

C25H26ClF2N5O4S — CID 163751834

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

N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide (PubChem CID 163751834) has the molecular formula C25H26ClF2N5O4S and a molecular weight of 566.03 g/mol. Its IUPAC name is N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
• PubChem CID: 163751834
• Molecular Formula: C25H26ClF2N5O4S
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.14
• IUPAC Name: N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
• SMILES: CC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCNS(C)(=O)=O)c34)cc2Cl)c1
• InChI: InChI=1S/C25H26ClF2N5O4S/c1-25(27,28)17-4-3-5-19(14-17)37-22-7-6-18(15-20(22)26)32-24-23-21(29-16-30-24)8-10-33(23)11-13-36-12-9-31-38(2,34)35/h3-8,10,14-16,31H,9,11-13H2,1-2H3,(H,29,30,32)
• InChIKey: LQQDTAMRYCBYOF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.30
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-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide (CID 163751834) is N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)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-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide?

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

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

The InChIKey is LQQDTAMRYCBYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4S/c1-25(27,28)17-4-3-5-19(14-17)37-22-7-6-18(15-20(22)26)32-24-23-21(29-16-30-24)8-10-33(23)11-13-36-12-9-31-38(2,34)35/h3-8,10,14-16,31H,9,11-13H2,1-2H3,(H,29,30,32).

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

N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide has a molecular weight of 566.03 g/mol, XLogP of 5.30, 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-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 163751834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).