2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol

C23H20ClF3N4O2S — CID 56851051

IUPAC2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol
SMILESOCCSCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H20ClF3N4O2S/c24-18-13-16(4-5-20(18)33-17-3-1-2-15(12-17)23(25,26)27)30-22-21-19(28-14-29-22)6-7-31(21)8-10-34-11-9-32/h1-7,12-14,32H,8-11H2,(H,28,29,30)
InChIKeyQZMGOBDHHJBODW-UHFFFAOYSA-N
MW508.95 g/mol
LogP6.36
Rot. Bonds9

About 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol

2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol (PubChem CID 56851051) has the molecular formula C23H20ClF3N4O2S and a molecular weight of 508.95 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol
PubChem CID56851051
Molecular FormulaC23H20ClF3N4O2S
Molecular Weight508.95 g/mol
Exact Mass508.09
IUPAC Name2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol
SMILESOCCSCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H20ClF3N4O2S/c24-18-13-16(4-5-20(18)33-17-3-1-2-15(12-17)23(25,26)27)30-22-21-19(28-14-29-22)6-7-31(21)8-10-34-11-9-32/h1-7,12-14,32H,8-11H2,(H,28,29,30)
InChIKeyQZMGOBDHHJBODW-UHFFFAOYSA-N
XLogP6.36
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol (CID 56851051) is 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol is OCCSCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol?
The InChIKey is QZMGOBDHHJBODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2S/c24-18-13-16(4-5-20(18)33-17-3-1-2-15(12-17)23(25,26)27)30-22-21-19(28-14-29-22)6-7-31(21)8-10-34-11-9-32/h1-7,12-14,32H,8-11H2,(H,28,29,30).
What are the key properties of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol?
2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol has a molecular weight of 508.95 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfanyl]ethanol is sourced from PubChem (CID 56851051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).