2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine

C68H85BrF9N21O5 — CID 159008172

IUPAC2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine
SMILESC.C.C.CC(C)(C)ON=O.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(Br)nc21.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(N)nc21.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc21.N[C@@H]1CCCNC1
InChIInChI=1S/C22H24F3N7O.C17H13BrF3N5O.C17H15F3N6O.C5H12N2.C4H9NO2.3CH4/c1-13(2)32-18-17(28-20(32)22(23,24)25)19(33)31(11-15-7-4-3-6-14(15)10-26)21(29-18)30-9-5-8-16(27)12-30;1-9(2)26-13-12(23-15(26)17(19,20)21)14(27)25(16(18)24-13)8-11-6-4-3-5-10(11)7-22;1-9(2)26-13-12(23-15(26)17(18,19)20)14(27)25(16(22)24-13)8-11-6-4-3-5-10(11)7-21;6-5-2-1-3-7-4-5;1-4(2,3)7-5-6;;;/h3-4,6-7,13,16H,5,8-9,11-12,27H2,1-2H3;3-6,9H,8H2,1-2H3;3-6,9H,8H2,1-2H3,(H2,22,24);5,7H,1-4,6H2;1-3H3;3*1H4/t16-;;;5-;;;;/m1..1..../s1
InChIKeyJSEIZCQROSRUJT-QINKLVIVSA-N
MW1527.46 g/mol
LogP12.70
Rot. Bonds11

About 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine

2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine (PubChem CID 159008172) has the molecular formula C68H85BrF9N21O5 and a molecular weight of 1527.46 g/mol. Its IUPAC name is 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine.

Molecular Properties

Compound Name2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine
PubChem CID159008172
Molecular FormulaC68H85BrF9N21O5
Molecular Weight1527.46 g/mol
Exact Mass1525.61
IUPAC Name2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine
SMILESC.C.C.CC(C)(C)ON=O.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(Br)nc21.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(N)nc21.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc21.N[C@@H]1CCCNC1
InChIInChI=1S/C22H24F3N7O.C17H13BrF3N5O.C17H15F3N6O.C5H12N2.C4H9NO2.3CH4/c1-13(2)32-18-17(28-20(32)22(23,24)25)19(33)31(11-15-7-4-3-6-14(15)10-26)21(29-18)30-9-5-8-16(27)12-30;1-9(2)26-13-12(23-15(26)17(19,20)21)14(27)25(16(18)24-13)8-11-6-4-3-5-10(11)7-22;1-9(2)26-13-12(23-15(26)17(18,19)20)14(27)25(16(22)24-13)8-11-6-4-3-5-10(11)7-21;6-5-2-1-3-7-4-5;1-4(2,3)7-5-6;;;/h3-4,6-7,13,16H,5,8-9,11-12,27H2,1-2H3;3-6,9H,8H2,1-2H3;3-6,9H,8H2,1-2H3,(H2,22,24);5,7H,1-4,6H2;1-3H3;3*1H4/t16-;;;5-;;;;/m1..1..../s1
InChIKeyJSEIZCQROSRUJT-QINKLVIVSA-N
XLogP12.70
TPSA361.49 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.46
LogP ≤ 512.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine with MolForge

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Related Compounds

2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Methyl-6,9-Dioxo-5,6,7,9-Tetrahydro-1h-Imidazo[1,2-A]purin-1-Yl}methyl)-4-Fluorobenzonitrile
CID 71203748
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
CID 71203767
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
CID 78035638
2-[[2-(3-aminopiperidin-1-yl)-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
CID 78035642
2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-imidazo[1,2-a]purine-6,9-dione
CID 157913839
2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
CID 158603969
2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione
CID 161180305
8-(3-Aminopiperidin-1-yl)-3-benzyl-7-[(2-methylphenyl)methyl]purine-2,6-dione;8-(3-aminopiperidin-1-yl)-3,7-dibenzylpurine-2,6-dione
CID 69861303
2-[[8-(1,4-Diazepan-1-yl)-3-methyl-2,6-dioxo-1-propylpurin-7-yl]methyl]benzonitrile;2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 69959789
2-[1-[8-(1,4-Diazepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]butyl]benzonitrile;2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 69959790
2-[[3-Benzyl-8-(1,4-diazepan-1-yl)-2,6-dioxo-1-propylpurin-7-yl]methyl]benzonitrile;2-[(3-benzyl-2,6-dioxo-8-piperazin-1-yl-1-propylpurin-7-yl)methyl]benzonitrile
CID 88073685
2-[1-[3-Benzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-7-yl]butyl]benzonitrile;2-[1-(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)butyl]benzonitrile
CID 88073686

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine?
The IUPAC name of 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine (CID 159008172) is 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine.
What is the SMILES notation for 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine?
The canonical SMILES for 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine is C.C.C.CC(C)(C)ON=O.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(Br)nc21.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(N)nc21.CC(C)n1c(C(F)(F)F)nc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc21.N[C@@H]1CCCNC1.
What is the InChIKey of 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine?
The InChIKey is JSEIZCQROSRUJT-QINKLVIVSA-N. The full InChI is InChI=1S/C22H24F3N7O.C17H13BrF3N5O.C17H15F3N6O.C5H12N2.C4H9NO2.3CH4/c1-13(2)32-18-17(28-20(32)22(23,24)25)19(33)31(11-15-7-4-3-6-14(15)10-26)21(29-18)30-9-5-8-16(27)12-30;1-9(2)26-13-12(23-15(26)17(19,20)21)14(27)25(16(18)24-13)8-11-6-4-3-5-10(11)7-22;1-9(2)26-13-12(23-15(26)17(18,19)20)14(27)25(16(22)24-13)8-11-6-4-3-5-10(11)7-21;6-5-2-1-3-7-4-5;1-4(2,3)7-5-6;;;/h3-4,6-7,13,16H,5,8-9,11-12,27H2,1-2H3;3-6,9H,8H2,1-2H3;3-6,9H,8H2,1-2H3,(H2,22,24);5,7H,1-4,6H2;1-3H3;3*1H4/t16-;;;5-;;;;/m1..1..../s1.
What are the key properties of 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine?
2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine has a molecular weight of 1527.46 g/mol, XLogP of 12.70, 11 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;2-[[2-bromo-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile;tert-butyl nitrite;methane;(3R)-piperidin-3-amine is sourced from PubChem (CID 159008172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).