8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione

C14H18N6O2 — CID 139980879

IUPAC8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione
SMILESCC#CCC1CN(c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CCN1
InChIInChI=1S/C14H18N6O2/c1-3-4-5-9-8-20(7-6-15-9)13-16-10-11(17-13)19(2)14(22)18-12(10)21/h9,15H,5-8H2,1-2H3,(H,16,17)(H,18,21,22)
InChIKeyYHFXPZZQSKZQHU-UHFFFAOYSA-N
MW302.34 g/mol
LogP-0.86
Rot. Bonds2

About 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione

8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione (PubChem CID 139980879) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione
PubChem CID139980879
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione
SMILESCC#CCC1CN(c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CCN1
InChIInChI=1S/C14H18N6O2/c1-3-4-5-9-8-20(7-6-15-9)13-16-10-11(17-13)19(2)14(22)18-12(10)21/h9,15H,5-8H2,1-2H3,(H,16,17)(H,18,21,22)
InChIKeyYHFXPZZQSKZQHU-UHFFFAOYSA-N
XLogP-0.86
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione (CID 139980879) is 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione is CC#CCC1CN(c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CCN1.
What is the InChIKey of 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is YHFXPZZQSKZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-3-4-5-9-8-20(7-6-15-9)13-16-10-11(17-13)19(2)14(22)18-12(10)21/h9,15H,5-8H2,1-2H3,(H,16,17)(H,18,21,22).
What are the key properties of 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione?
8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 302.34 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 139980879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).