7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid

C26H28F3N7O5S — CID 23070695

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070695) has the molecular formula C26H28F3N7O5S and a molecular weight of 607.62 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 23070695
• Molecular Formula: C26H28F3N7O5S
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.18
• IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O3S.C2HF3O2/c1-3-4-11-31-19-20(26-23(31)29-12-9-25-10-13-29)27-24(28(2)22(19)33)34-18-8-6-5-7-17(18)21(32)30-14-15-35-16-30;3-2(4,5)1(6)7/h5-8,25H,9-16H2,1-2H3;(H,6,7)
• InChIKey: JLNCPHITCNKSDD-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid (CID 23070695) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]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-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCSC3)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-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is JLNCPHITCNKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S.C2HF3O2/c1-3-4-11-31-19-20(26-23(31)29-12-9-25-10-13-29)27-24(28(2)22(19)33)34-18-8-6-5-7-17(18)21(32)30-14-15-35-16-30;3-2(4,5)1(6)7/h5-8,25H,9-16H2,1-2H3;(H,6,7).

What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid?

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 607.62 g/mol, XLogP of 2.13, 5 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-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).