7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C19H23F3N6O3 — CID 68822753

IUPAC7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC2CC2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-2-3-8-22-14-15(21-9-6-18-7-10-21)19-12-20-16(14)23(17(22)24)11-13-4-5-13;3-2(4,5)1(6)7/h12-13,18H,4-11H2,1H3;(H,6,7)
InChIKeyREIZTWLNWXNQGO-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.07
Rot. Bonds4

About 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68822753) has the molecular formula C19H23F3N6O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68822753
Molecular FormulaC19H23F3N6O3
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Name7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC2CC2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-2-3-8-22-14-15(21-9-6-18-7-10-21)19-12-20-16(14)23(17(22)24)11-13-4-5-13;3-2(4,5)1(6)7/h12-13,18H,4-11H2,1H3;(H,6,7)
InChIKeyREIZTWLNWXNQGO-UHFFFAOYSA-N
XLogP1.07
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid with MolForge

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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
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-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822501
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-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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68822753) is 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(CC2CC2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is REIZTWLNWXNQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.C2HF3O2/c1-2-3-8-22-14-15(21-9-6-18-7-10-21)19-12-20-16(14)23(17(22)24)11-13-4-5-13;3-2(4,5)1(6)7/h12-13,18H,4-11H2,1H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 440.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68822753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).