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

C23H20ClF3N4O4S — CID 56851053

IUPAC2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol
SMILESO=S(=O)(CCO)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H20ClF3N4O4S/c24-18-13-16(4-5-20(18)35-17-3-1-2-15(12-17)23(25,26)27)30-22-21-19(28-14-29-22)6-7-31(21)8-10-36(33,34)11-9-32/h1-7,12-14,32H,8-11H2,(H,28,29,30)
InChIKeyYROLHQZDEFQCCR-UHFFFAOYSA-N
MW540.95 g/mol
LogP5.05
Rot. Bonds9

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

2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol (PubChem CID 56851053) has the molecular formula C23H20ClF3N4O4S and a molecular weight of 540.95 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol
PubChem CID56851053
Molecular FormulaC23H20ClF3N4O4S
Molecular Weight540.95 g/mol
Exact Mass540.08
IUPAC Name2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol
SMILESO=S(=O)(CCO)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H20ClF3N4O4S/c24-18-13-16(4-5-20(18)35-17-3-1-2-15(12-17)23(25,26)27)30-22-21-19(28-14-29-22)6-7-31(21)8-10-36(33,34)11-9-32/h1-7,12-14,32H,8-11H2,(H,28,29,30)
InChIKeyYROLHQZDEFQCCR-UHFFFAOYSA-N
XLogP5.05
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]ethylsulfonyl]ethanol?
The IUPAC name of 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol (CID 56851053) is 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol.
What is the SMILES notation for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol?
The canonical SMILES for 2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol is O=S(=O)(CCO)CCn1ccc2ncnc(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]ethylsulfonyl]ethanol?
The InChIKey is YROLHQZDEFQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S/c24-18-13-16(4-5-20(18)35-17-3-1-2-15(12-17)23(25,26)27)30-22-21-19(28-14-29-22)6-7-31(21)8-10-36(33,34)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]ethylsulfonyl]ethanol?
2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylsulfonyl]ethanol has a molecular weight of 540.95 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]ethylsulfonyl]ethanol is sourced from PubChem (CID 56851053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).