6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one

C26H22N6O5 — CID 89455507

IUPAC6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc5c(c4)OCO5)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22N6O5/c1-2-3-22(33)30-11-10-17(13-30)32-25-23(24(27)28-14-29-25)31(26(32)34)16-4-6-18(7-5-16)37-19-8-9-20-21(12-19)36-15-35-20/h4-9,12,14,17H,10-11,13,15H2,1H3,(H2,27,28,29)
InChIKeyOWHITRJYMBHVJI-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.48
Rot. Bonds4

About 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one

6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one (PubChem CID 89455507) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one.

Molecular Properties

Compound Name6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one
PubChem CID89455507
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc5c(c4)OCO5)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22N6O5/c1-2-3-22(33)30-11-10-17(13-30)32-25-23(24(27)28-14-29-25)31(26(32)34)16-4-6-18(7-5-16)37-19-8-9-20-21(12-19)36-15-35-20/h4-9,12,14,17H,10-11,13,15H2,1H3,(H2,27,28,29)
InChIKeyOWHITRJYMBHVJI-UHFFFAOYSA-N
XLogP2.48
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one?
The IUPAC name of 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one (CID 89455507) is 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one.
What is the SMILES notation for 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one?
The canonical SMILES for 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one is CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc5c(c4)OCO5)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one?
The InChIKey is OWHITRJYMBHVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O5/c1-2-3-22(33)30-11-10-17(13-30)32-25-23(24(27)28-14-29-25)31(26(32)34)16-4-6-18(7-5-16)37-19-8-9-20-21(12-19)36-15-35-20/h4-9,12,14,17H,10-11,13,15H2,1H3,(H2,27,28,29).
What are the key properties of 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one?
6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one has a molecular weight of 498.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one is sourced from PubChem (CID 89455507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).