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

C19H20F3N7O3S2 — CID 23081895

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Sc3nccs3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7OS2.C2HF3O2/c1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-16(22(2)14(12)25)27-17-19-7-11-26-17;3-2(4,5)1(6)7/h7,11,18H,5-6,8-10H2,1-2H3;(H,6,7)
InChIKeyKDFCOKOCQVUHIM-UHFFFAOYSA-N
MW515.54 g/mol
LogP1.80
Rot. Bonds4

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

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23081895) has the molecular formula C19H20F3N7O3S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23081895
Molecular FormulaC19H20F3N7O3S2
Molecular Weight515.54 g/mol
Exact Mass515.10
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Sc3nccs3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7OS2.C2HF3O2/c1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-16(22(2)14(12)25)27-17-19-7-11-26-17;3-2(4,5)1(6)7/h7,11,18H,5-6,8-10H2,1-2H3;(H,6,7)
InChIKeyKDFCOKOCQVUHIM-UHFFFAOYSA-N
XLogP1.80
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid (CID 23081895) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Sc3nccs3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is KDFCOKOCQVUHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7OS2.C2HF3O2/c1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-16(22(2)14(12)25)27-17-19-7-11-26-17;3-2(4,5)1(6)7/h7,11,18H,5-6,8-10H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 515.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23081895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).