[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate

C21H24F3N7O2 — CID 140821903

IUPAC[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)Nc1ncc2nc(Nc3cccc(C(F)(F)F)c3)n(OC(=O)N3CCCC3)c2n1
InChIInChI=1S/C21H24F3N7O2/c1-20(2,3)29-17-25-12-15-16(28-17)31(33-19(32)30-9-4-5-10-30)18(27-15)26-14-8-6-7-13(11-14)21(22,23)24/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,26,27)(H,25,28,29)
InChIKeyOCYMIEWCOKOQLT-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.44
Rot. Bonds4

About [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate

[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate (PubChem CID 140821903) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate
PubChem CID140821903
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)Nc1ncc2nc(Nc3cccc(C(F)(F)F)c3)n(OC(=O)N3CCCC3)c2n1
InChIInChI=1S/C21H24F3N7O2/c1-20(2,3)29-17-25-12-15-16(28-17)31(33-19(32)30-9-4-5-10-30)18(27-15)26-14-8-6-7-13(11-14)21(22,23)24/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,26,27)(H,25,28,29)
InChIKeyOCYMIEWCOKOQLT-UHFFFAOYSA-N
XLogP4.44
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

piperidin-1-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109182660
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]pyrazin-2-yl]methanone
CID 109273635
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109225633
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719
2-N-tert-butyl-8-N-[3-(trifluoromethyl)phenyl]-7H-purine-2,8-diamine;cyclohexanamine
CID 145413187
[7-methyl-4-[3-(trifluoromethyl)anilino]-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 146063718
9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine
CID 150221688
(Z)-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 1475994
4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid
CID 155210797
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate (CID 140821903) is [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate is CC(C)(C)Nc1ncc2nc(Nc3cccc(C(F)(F)F)c3)n(OC(=O)N3CCCC3)c2n1.
What is the InChIKey of [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate?
The InChIKey is OCYMIEWCOKOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-20(2,3)29-17-25-12-15-16(28-17)31(33-19(32)30-9-4-5-10-30)18(27-15)26-14-8-6-7-13(11-14)21(22,23)24/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,26,27)(H,25,28,29).
What are the key properties of [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate?
[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 140821903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).