2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide

C23H25N7O3 — CID 23085370

IUPAC2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(Oc3ccccc3C(N)=O)nc21
InChIInChI=1S/C23H25N7O3/c1-3-5-13-29-18-20(28-14-10-25-11-15-28)26-22(27-21(18)30(12-4-2)23(29)32)33-17-9-7-6-8-16(17)19(24)31/h4,6-9,25H,2,10-15H2,1H3,(H2,24,31)
InChIKeyDEBDTTQSCDOLSZ-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.10
Rot. Bonds7

About 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide

2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide (PubChem CID 23085370) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide.

Molecular Properties

Compound Name2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide
PubChem CID23085370
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(Oc3ccccc3C(N)=O)nc21
InChIInChI=1S/C23H25N7O3/c1-3-5-13-29-18-20(28-14-10-25-11-15-28)26-22(27-21(18)30(12-4-2)23(29)32)33-17-9-7-6-8-16(17)19(24)31/h4,6-9,25H,2,10-15H2,1H3,(H2,24,31)
InChIKeyDEBDTTQSCDOLSZ-UHFFFAOYSA-N
XLogP1.10
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide?
The IUPAC name of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide (CID 23085370) is 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide.
What is the SMILES notation for 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide?
The canonical SMILES for 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide is C=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)nc(Oc3ccccc3C(N)=O)nc21.
What is the InChIKey of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide?
The InChIKey is DEBDTTQSCDOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-3-5-13-29-18-20(28-14-10-25-11-15-28)26-22(27-21(18)30(12-4-2)23(29)32)33-17-9-7-6-8-16(17)19(24)31/h4,6-9,25H,2,10-15H2,1H3,(H2,24,31).
What are the key properties of 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide?
2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide has a molecular weight of 447.50 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-8-oxo-6-piperazin-1-yl-9-prop-2-enylpurin-2-yl)oxybenzamide is sourced from PubChem (CID 23085370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).