1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one

C26H26F3N7O2 — CID 117091978

IUPAC1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(Nc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C26H26F3N7O2/c27-26(28,29)18-5-7-19(8-6-18)32-25-33-23(30-12-11-17-3-9-20(37)10-4-17)22-24(34-25)36(16-31-22)15-14-35-13-1-2-21(35)38/h3-10,16,37H,1-2,11-15H2,(H2,30,32,33,34)
InChIKeyHLIWLFSLSZZEND-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.57
Rot. Bonds9

About 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117091978) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117091978
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(Nc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C26H26F3N7O2/c27-26(28,29)18-5-7-19(8-6-18)32-25-33-23(30-12-11-17-3-9-20(37)10-4-17)22-24(34-25)36(16-31-22)15-14-35-13-1-2-21(35)38/h3-10,16,37H,1-2,11-15H2,(H2,30,32,33,34)
InChIKeyHLIWLFSLSZZEND-UHFFFAOYSA-N
XLogP4.57
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one (CID 117091978) is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(Nc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is HLIWLFSLSZZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c27-26(28,29)18-5-7-19(8-6-18)32-25-33-23(30-12-11-17-3-9-20(37)10-4-17)22-24(34-25)36(16-31-22)15-14-35-13-1-2-21(35)38/h3-10,16,37H,1-2,11-15H2,(H2,30,32,33,34).
What are the key properties of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 525.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117091978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).