7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 68822501

IUPAC7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CCC)c2nc(OC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-4-6-10-22-13-14(21-11-7-18-8-12-21)19-16(25-3)20-15(13)23(9-5-2)17(22)24;3-2(4,5)1(6)7/h18H,5,7-12H2,1-3H3;(H,6,7)
InChIKeyMPFOPKQUDRHDSP-UHFFFAOYSA-N
MW458.44 g/mol
LogP1.08
Rot. Bonds5

About 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68822501) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68822501
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CCC)c2nc(OC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-4-6-10-22-13-14(21-11-7-18-8-12-21)19-16(25-3)20-15(13)23(9-5-2)17(22)24;3-2(4,5)1(6)7/h18H,5,7-12H2,1-3H3;(H,6,7)
InChIKeyMPFOPKQUDRHDSP-UHFFFAOYSA-N
XLogP1.08
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67183672
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
2-(7-But-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid
CID 23085362
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-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822502
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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68822501) is 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(CCC)c2nc(OC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is MPFOPKQUDRHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-4-6-10-22-13-14(21-11-7-18-8-12-21)19-16(25-3)20-15(13)23(9-5-2)17(22)24;3-2(4,5)1(6)7/h18H,5,7-12H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68822501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).