8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one

C16H25N7O — CID 142878188

IUPAC8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one
SMILESCC#CCn1c(NCCN)nc2nc(N(C)C(C)C)n(C)c(=O)c21
InChIInChI=1S/C16H25N7O/c1-6-7-10-23-12-13(19-15(23)18-9-8-17)20-16(21(4)11(2)3)22(5)14(12)24/h11H,8-10,17H2,1-5H3,(H,18,19)
InChIKeyZQZPNWHRZTYOKZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.37
Rot. Bonds6

About 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one

8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one (PubChem CID 142878188) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one.

Molecular Properties

Compound Name8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one
PubChem CID142878188
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one
SMILESCC#CCn1c(NCCN)nc2nc(N(C)C(C)C)n(C)c(=O)c21
InChIInChI=1S/C16H25N7O/c1-6-7-10-23-12-13(19-15(23)18-9-8-17)20-16(21(4)11(2)3)22(5)14(12)24/h11H,8-10,17H2,1-5H3,(H,18,19)
InChIKeyZQZPNWHRZTYOKZ-UHFFFAOYSA-N
XLogP0.37
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[methyl(propan-2-yl)amino]purin-6-one?
The IUPAC name of 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one (CID 142878188) is 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one.
What is the SMILES notation for 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one?
The canonical SMILES for 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one is CC#CCn1c(NCCN)nc2nc(N(C)C(C)C)n(C)c(=O)c21.
What is the InChIKey of 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one?
The InChIKey is ZQZPNWHRZTYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-6-7-10-23-12-13(19-15(23)18-9-8-17)20-16(21(4)11(2)3)22(5)14(12)24/h11H,8-10,17H2,1-5H3,(H,18,19).
What are the key properties of 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one?
8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one has a molecular weight of 331.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]purin-6-one is sourced from PubChem (CID 142878188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).