7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione

C21H24F3N5O3 — CID 3894446

IUPAC7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C(F)(F)F)c1)n2CCN1CCOCC1
InChIInChI=1S/C21H24F3N5O3/c1-2-6-29-18-16(19(30)26-20(29)31)28(8-7-27-9-11-32-12-10-27)17(25-18)14-4-3-5-15(13-14)21(22,23)24/h3-5,13H,2,6-12H2,1H3,(H,26,30,31)
InChIKeyNQGMKFPJXBSMLW-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.31
Rot. Bonds6

About 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione

7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione (PubChem CID 3894446) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
PubChem CID3894446
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C(F)(F)F)c1)n2CCN1CCOCC1
InChIInChI=1S/C21H24F3N5O3/c1-2-6-29-18-16(19(30)26-20(29)31)28(8-7-27-9-11-32-12-10-27)17(25-18)14-4-3-5-15(13-14)21(22,23)24/h3-5,13H,2,6-12H2,1H3,(H,26,30,31)
InChIKeyNQGMKFPJXBSMLW-UHFFFAOYSA-N
XLogP2.31
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The IUPAC name of 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione (CID 3894446) is 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The canonical SMILES for 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C(F)(F)F)c1)n2CCN1CCOCC1.
What is the InChIKey of 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The InChIKey is NQGMKFPJXBSMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-2-6-29-18-16(19(30)26-20(29)31)28(8-7-27-9-11-32-12-10-27)17(25-18)14-4-3-5-15(13-14)21(22,23)24/h3-5,13H,2,6-12H2,1H3,(H,26,30,31).
What are the key properties of 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione has a molecular weight of 451.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione is sourced from PubChem (CID 3894446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).