7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid

C19H22F3N7O3S2 — CID 23071058

IUPAC7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1C(=O)NC(C)(Sc1nccs1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7OS2.C2HF3O2/c1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-17(2,22-14(12)25)27-16-19-7-11-26-16;3-2(4,5)1(6)7/h7,11,18,21H,5-6,8-10H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyZFYHBUQLKGKRKO-UHFFFAOYSA-N
MW517.56 g/mol
LogP2.03
Rot. Bonds4

About 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23071058) has the molecular formula C19H22F3N7O3S2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23071058
Molecular FormulaC19H22F3N7O3S2
Molecular Weight517.56 g/mol
Exact Mass517.12
IUPAC Name7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1C(=O)NC(C)(Sc1nccs1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7OS2.C2HF3O2/c1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-17(2,22-14(12)25)27-16-19-7-11-26-16;3-2(4,5)1(6)7/h7,11,18,21H,5-6,8-10H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyZFYHBUQLKGKRKO-UHFFFAOYSA-N
XLogP2.03
TPSA124.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid (CID 23071058) is 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1C(=O)NC(C)(Sc1nccs1)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZFYHBUQLKGKRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS2.C2HF3O2/c1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-17(2,22-14(12)25)27-16-19-7-11-26-16;3-2(4,5)1(6)7/h7,11,18,21H,5-6,8-10H2,1-2H3,(H,22,25);(H,6,7).
What are the key properties of 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 517.56 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydropurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23071058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).