N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine

C24H22ClF3N4O2S — CID 67520384

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 67520384) has the molecular formula C24H22ClF3N4O2S and a molecular weight of 522.98 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 67520384
• Molecular Formula: C24H22ClF3N4O2S
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: CSCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C24H22ClF3N4O2S/c1-35-12-11-33-10-9-32-8-7-20-22(32)23(30-15-29-20)31-17-5-6-21(19(25)14-17)34-18-4-2-3-16(13-18)24(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,29,30,31)
• InChIKey: OBTWGWXMOKCKFO-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 67520384) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine is CSCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

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

The InChIKey is OBTWGWXMOKCKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2S/c1-35-12-11-33-10-9-32-8-7-20-22(32)23(30-15-29-20)31-17-5-6-21(19(25)14-17)34-18-4-2-3-16(13-18)24(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,29,30,31).

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

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 522.98 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 67520384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).