(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C20H25F3N6O5 — CID 91466597

IUPAC(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N[C@@H](C)C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O3.C2HF3O2/c1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;3-2(4,5)1(6)7/h12H,6-11H2,1-3H3,(H,19,20)(H,26,27);(H,6,7)/t12-;/m0./s1
InChIKeyBTTXDNDMOQKLGN-YDALLXLXSA-N
MW486.45 g/mol
LogP1.66
Rot. Bonds5

About (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 91466597) has the molecular formula C20H25F3N6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID91466597
Molecular FormulaC20H25F3N6O5
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N[C@@H](C)C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O3.C2HF3O2/c1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;3-2(4,5)1(6)7/h12H,6-11H2,1-3H3,(H,19,20)(H,26,27);(H,6,7)/t12-;/m0./s1
InChIKeyBTTXDNDMOQKLGN-YDALLXLXSA-N
XLogP1.66
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 23070906
7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 91608351
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
CID 158888244
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23071035
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 91466597) is (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCCCC2)nc2nc(N[C@@H](C)C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BTTXDNDMOQKLGN-YDALLXLXSA-N. The full InChI is InChI=1S/C18H24N6O3.C2HF3O2/c1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;3-2(4,5)1(6)7/h12H,6-11H2,1-3H3,(H,19,20)(H,26,27);(H,6,7)/t12-;/m0./s1.
What are the key properties of (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91466597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).