6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid

C17H20ClF3N6O3 — CID 86605134

IUPAC6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(Cl)nc(N3CCCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19ClN6O.C2HF3O2/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21;3-2(4,5)1(6)7/h10H,5-9,17H2,1-2H3;(H,6,7)
InChIKeyKWAOCVDPUQIWPG-UHFFFAOYSA-N
MW448.83 g/mol
LogP1.37
Rot. Bonds2

About 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid

6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 86605134) has the molecular formula C17H20ClF3N6O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID86605134
Molecular FormulaC17H20ClF3N6O3
Molecular Weight448.83 g/mol
Exact Mass448.12
IUPAC Name6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(Cl)nc(N3CCCC(N)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19ClN6O.C2HF3O2/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21;3-2(4,5)1(6)7/h10H,5-9,17H2,1-2H3;(H,6,7)
InChIKeyKWAOCVDPUQIWPG-UHFFFAOYSA-N
XLogP1.37
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one
CID 23085286
7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588714
2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
CID 87588535
7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588598
7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 160506887
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
CID 91555783
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid (CID 86605134) is 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(C)c2nc(Cl)nc(N3CCCC(N)C3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is KWAOCVDPUQIWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O.C2HF3O2/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21;3-2(4,5)1(6)7/h10H,5-9,17H2,1-2H3;(H,6,7).
What are the key properties of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid?
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.83 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86605134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).