1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one

C24H23F3N8O — CID 117090466

IUPAC1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C24H23F3N8O/c25-24(26,27)17-5-7-18(8-6-17)31-23-32-21(29-14-16-3-1-9-28-13-16)20-22(33-23)35(15-30-20)12-11-34-10-2-4-19(34)36/h1,3,5-9,13,15H,2,4,10-12,14H2,(H2,29,31,32,33)
InChIKeyIFVINGOLCAOBFV-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.22
Rot. Bonds8

About 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117090466) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117090466
Molecular FormulaC24H23F3N8O
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C24H23F3N8O/c25-24(26,27)17-5-7-18(8-6-17)31-23-32-21(29-14-16-3-1-9-28-13-16)20-22(33-23)35(15-30-20)12-11-34-10-2-4-19(34)36/h1,3,5-9,13,15H,2,4,10-12,14H2,(H2,29,31,32,33)
InChIKeyIFVINGOLCAOBFV-UHFFFAOYSA-N
XLogP4.22
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one (CID 117090466) is 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(Nc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is IFVINGOLCAOBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O/c25-24(26,27)17-5-7-18(8-6-17)31-23-32-21(29-14-16-3-1-9-28-13-16)20-22(33-23)35(15-30-20)12-11-34-10-2-4-19(34)36/h1,3,5-9,13,15H,2,4,10-12,14H2,(H2,29,31,32,33).
What are the key properties of 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 496.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117090466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).