1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one

C21H24F3N7O — CID 117086650

IUPAC1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCCNc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(CCN3CCCC3=O)c2n1
InChIInChI=1S/C21H24F3N7O/c1-2-25-20-28-18(26-12-14-5-3-6-15(11-14)21(22,23)24)17-19(29-20)31(13-27-17)10-9-30-8-4-7-16(30)32/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H2,25,26,28,29)
InChIKeyAJWFDWDXMDESQO-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.51
Rot. Bonds8

About 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117086650) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117086650
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCCNc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(CCN3CCCC3=O)c2n1
InChIInChI=1S/C21H24F3N7O/c1-2-25-20-28-18(26-12-14-5-3-6-15(11-14)21(22,23)24)17-19(29-20)31(13-27-17)10-9-30-8-4-7-16(30)32/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H2,25,26,28,29)
InChIKeyAJWFDWDXMDESQO-UHFFFAOYSA-N
XLogP3.51
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one (CID 117086650) is 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one is CCNc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(CCN3CCCC3=O)c2n1.
What is the InChIKey of 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is AJWFDWDXMDESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-2-25-20-28-18(26-12-14-5-3-6-15(11-14)21(22,23)24)17-19(29-20)31(13-27-17)10-9-30-8-4-7-16(30)32/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H2,25,26,28,29).
What are the key properties of 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 447.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(ethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117086650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).