2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid

C17H17ClF3N7O3 — CID 23085362

IUPAC2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC#N)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16ClN7O.C2HF3O2/c1-2-3-7-22-11-12(21-9-5-18-6-10-21)19-14(16)20-13(11)23(8-4-17)15(22)24;3-2(4,5)1(6)7/h18H,5-10H2,1H3;(H,6,7)
InChIKeyPNDSYZBORBOWFB-UHFFFAOYSA-N
MW459.82 g/mol
LogP0.84
Rot. Bonds3

About 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid

2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 23085362) has the molecular formula C17H17ClF3N7O3 and a molecular weight of 459.82 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID23085362
Molecular FormulaC17H17ClF3N7O3
Molecular Weight459.82 g/mol
Exact Mass459.10
IUPAC Name2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC#N)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16ClN7O.C2HF3O2/c1-2-3-7-22-11-12(21-9-5-18-6-10-21)19-14(16)20-13(11)23(8-4-17)15(22)24;3-2(4,5)1(6)7/h18H,5-10H2,1H3;(H,6,7)
InChIKeyPNDSYZBORBOWFB-UHFFFAOYSA-N
XLogP0.84
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.82
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-But-2-ynyl-9-(cyclopropylmethyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 9934413
7,9-Bis(but-2-ynyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 23085270
7-But-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822227
2-Amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822369
7-But-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822501
7-But-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822753
7-But-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823067
7-But-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823102
7-But-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823108
9-Methyl-7-(3-methylbut-2-enyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823168
2-But-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823270
7-But-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823329

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid (CID 23085362) is 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(CC#N)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PNDSYZBORBOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O.C2HF3O2/c1-2-3-7-22-11-12(21-9-5-18-6-10-21)19-14(16)20-13(11)23(8-4-17)15(22)24;3-2(4,5)1(6)7/h18H,5-10H2,1H3;(H,6,7).
What are the key properties of 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid?
2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 459.82 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23085362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).