2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C24H17ClF3N5O2 — CID 59139582

IUPAC2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4ccnc5c(C(F)(F)F)cccc45)c(Cl)c3)c21
InChIInChI=1S/C24H17ClF3N5O2/c25-17-12-14(32-23-22-18(30-13-31-23)7-9-33(22)10-11-34)4-5-20(17)35-19-6-8-29-21-15(19)2-1-3-16(21)24(26,27)28/h1-9,12-13,34H,10-11H2,(H,30,31,32)
InChIKeyTVVVCHXUJJSRFP-UHFFFAOYSA-N
MW499.88 g/mol
LogP6.18
Rot. Bonds6

About 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 59139582) has the molecular formula C24H17ClF3N5O2 and a molecular weight of 499.88 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID59139582
Molecular FormulaC24H17ClF3N5O2
Molecular Weight499.88 g/mol
Exact Mass499.10
IUPAC Name2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4ccnc5c(C(F)(F)F)cccc45)c(Cl)c3)c21
InChIInChI=1S/C24H17ClF3N5O2/c25-17-12-14(32-23-22-18(30-13-31-23)7-9-33(22)10-11-34)4-5-20(17)35-19-6-8-29-21-15(19)2-1-3-16(21)24(26,27)28/h1-9,12-13,34H,10-11H2,(H,30,31,32)
InChIKeyTVVVCHXUJJSRFP-UHFFFAOYSA-N
XLogP6.18
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 59139582) is 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is OCCn1ccc2ncnc(Nc3ccc(Oc4ccnc5c(C(F)(F)F)cccc45)c(Cl)c3)c21.
What is the InChIKey of 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is TVVVCHXUJJSRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2/c25-17-12-14(32-23-22-18(30-13-31-23)7-9-33(22)10-11-34)4-5-20(17)35-19-6-8-29-21-15(19)2-1-3-16(21)24(26,27)28/h1-9,12-13,34H,10-11H2,(H,30,31,32).
What are the key properties of 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 499.88 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 59139582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).