8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one

C22H25N7O3S — CID 142878057

IUPAC8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one
SMILESCC#CCn1c(NCCN)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21
InChIInChI=1S/C22H25N7O3S/c1-3-4-11-29-17-18(25-21(29)24-10-9-23)26-22(27(2)20(17)31)32-16-8-6-5-7-15(16)19(30)28-12-13-33-14-28/h5-8H,9-14,23H2,1-2H3,(H,24,25)
InChIKeyOVSZMTQWRPUUMF-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.46
Rot. Bonds7

About 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one

8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one (PubChem CID 142878057) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one.

Molecular Properties

Compound Name8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one
PubChem CID142878057
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one
SMILESCC#CCn1c(NCCN)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21
InChIInChI=1S/C22H25N7O3S/c1-3-4-11-29-17-18(25-21(29)24-10-9-23)26-22(27(2)20(17)31)32-16-8-6-5-7-15(16)19(30)28-12-13-33-14-28/h5-8H,9-14,23H2,1-2H3,(H,24,25)
InChIKeyOVSZMTQWRPUUMF-UHFFFAOYSA-N
XLogP1.46
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one?
The IUPAC name of 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one (CID 142878057) is 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one.
What is the SMILES notation for 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one?
The canonical SMILES for 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one is CC#CCn1c(NCCN)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21.
What is the InChIKey of 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one?
The InChIKey is OVSZMTQWRPUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-3-4-11-29-17-18(25-21(29)24-10-9-23)26-22(27(2)20(17)31)32-16-8-6-5-7-15(16)19(30)28-12-13-33-14-28/h5-8H,9-14,23H2,1-2H3,(H,24,25).
What are the key properties of 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one?
8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one has a molecular weight of 467.56 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one is sourced from PubChem (CID 142878057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).