7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C21H23F3N8O3S — CID 23070866

IUPAC7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Sc3nccc(C)n3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N8OS.C2HF3O2/c1-4-5-10-27-14-15(23-18(27)26-11-8-20-9-12-26)24-19(25(3)16(14)28)29-17-21-7-6-13(2)22-17;3-2(4,5)1(6)7/h6-7,20H,8-12H2,1-3H3;(H,6,7)
InChIKeyBRRVDRGRYADLTL-UHFFFAOYSA-N
MW524.53 g/mol
LogP1.45
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070866) has the molecular formula C21H23F3N8O3S and a molecular weight of 524.53 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070866
Molecular FormulaC21H23F3N8O3S
Molecular Weight524.53 g/mol
Exact Mass524.16
IUPAC Name7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Sc3nccc(C)n3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N8OS.C2HF3O2/c1-4-5-10-27-14-15(23-18(27)26-11-8-20-9-12-26)24-19(25(3)16(14)28)29-17-21-7-6-13(2)22-17;3-2(4,5)1(6)7/h6-7,20H,8-12H2,1-3H3;(H,6,7)
InChIKeyBRRVDRGRYADLTL-UHFFFAOYSA-N
XLogP1.45
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070866) is 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Sc3nccc(C)n3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is BRRVDRGRYADLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8OS.C2HF3O2/c1-4-5-10-27-14-15(23-18(27)26-11-8-20-9-12-26)24-19(25(3)16(14)28)29-17-21-7-6-13(2)22-17;3-2(4,5)1(6)7/h6-7,20H,8-12H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 524.53 g/mol, XLogP of 1.45, 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-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).