N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine

C25H20ClF5N4O2 — CID 91179139

About N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 91179139) has the molecular formula C25H20ClF5N4O2 and a molecular weight of 538.90 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 91179139
• Molecular Formula: C25H20ClF5N4O2
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.12
• IUPAC Name: N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: C=CC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCC(F)(F)F)c34)cc2Cl)c1
• InChI: InChI=1S/C25H20ClF5N4O2/c1-2-24(27,28)16-4-3-5-18(12-16)37-21-7-6-17(13-19(21)26)34-23-22-20(32-15-33-23)8-9-35(22)10-11-36-14-25(29,30)31/h2-9,12-13,15H,1,10-11,14H2,(H,32,33,34)
• InChIKey: NQGMLAKHCRKOSM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 91179139) is N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine is C=CC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCC(F)(F)F)c34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is NQGMLAKHCRKOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF5N4O2/c1-2-24(27,28)16-4-3-5-18(12-16)37-21-7-6-17(13-19(21)26)34-23-22-20(32-15-33-23)8-9-35(22)10-11-36-14-25(29,30)31/h2-9,12-13,15H,1,10-11,14H2,(H,32,33,34).

What are the key properties of N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine?

N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 538.90 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 91179139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).