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

C19H22ClF3N6O3 — CID 87588714

IUPAC7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC2CC2)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21ClN6O.C2HF3O2/c1-2-3-8-23-13-14(22-9-6-19-7-10-22)20-16(18)21-15(13)24(17(23)25)11-12-4-5-12;3-2(4,5)1(6)7/h12,19H,4-11H2,1H3;(H,6,7)
InChIKeyACZJPTHQSWLXCS-UHFFFAOYSA-N
MW474.87 g/mol
LogP1.72
Rot. Bonds4

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

7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 87588714) has the molecular formula C19H22ClF3N6O3 and a molecular weight of 474.87 g/mol. Its IUPAC name is 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID87588714
Molecular FormulaC19H22ClF3N6O3
Molecular Weight474.87 g/mol
Exact Mass474.14
IUPAC Name7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(CC2CC2)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21ClN6O.C2HF3O2/c1-2-3-8-23-13-14(22-9-6-19-7-10-22)20-16(18)21-15(13)24(17(23)25)11-12-4-5-12;3-2(4,5)1(6)7/h12,19H,4-11H2,1H3;(H,6,7)
InChIKeyACZJPTHQSWLXCS-UHFFFAOYSA-N
XLogP1.72
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 51.72
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-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

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-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823067
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
CID 86605134
7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one
CID 142903624
7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822227
7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 160506887
7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588892
7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029552
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one
CID 23085286
7-but-2-ynyl-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 87588714) is 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(CC2CC2)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is ACZJPTHQSWLXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O.C2HF3O2/c1-2-3-8-23-13-14(22-9-6-19-7-10-22)20-16(18)21-15(13)24(17(23)25)11-12-4-5-12;3-2(4,5)1(6)7/h12,19H,4-11H2,1H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 474.87 g/mol, XLogP of 1.72, 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-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87588714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).