8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid

C21H22F3N7O3 — CID 68861286

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1c(C#N)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O.C2HF3O2/c1-24-15(10-20)22-17-16(18(24)27)26(11-13-6-3-2-4-7-13)19(23-17)25-9-5-8-14(21)12-25;3-2(4,5)1(6)7/h2-4,6-7,14H,5,8-9,11-12,21H2,1H3;(H,6,7)
InChIKeyZWJANXHNJZEDMH-UHFFFAOYSA-N
MW477.45 g/mol
LogP1.61
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid

8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68861286) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68861286
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1c(C#N)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O.C2HF3O2/c1-24-15(10-20)22-17-16(18(24)27)26(11-13-6-3-2-4-7-13)19(23-17)25-9-5-8-14(21)12-25;3-2(4,5)1(6)7/h2-4,6-7,14H,5,8-9,11-12,21H2,1H3;(H,6,7)
InChIKeyZWJANXHNJZEDMH-UHFFFAOYSA-N
XLogP1.61
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
CID 68860855
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
CID 68859699
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143074
8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one
CID 68858843
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 68861286) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid is Cn1c(C#N)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZWJANXHNJZEDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O.C2HF3O2/c1-24-15(10-20)22-17-16(18(24)27)26(11-13-6-3-2-4-7-13)19(23-17)25-9-5-8-14(21)12-25;3-2(4,5)1(6)7/h2-4,6-7,14H,5,8-9,11-12,21H2,1H3;(H,6,7).
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid?
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 477.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68861286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).