1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione

C27H30N6O4 — CID 11038429

IUPAC1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C27H30N6O4/c1-2-3-13-33-26(35)23-25(30-27(33)36)29-24(28-23)19-9-11-21(12-10-19)37-18-22(34)32-16-14-31(15-17-32)20-7-5-4-6-8-20/h4-12H,2-3,13-18H2,1H3,(H,28,29)(H,30,36)
InChIKeyQTBMOCRVBFJFDG-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.61
Rot. Bonds8

About 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione

1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 11038429) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione
PubChem CID11038429
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C27H30N6O4/c1-2-3-13-33-26(35)23-25(30-27(33)36)29-24(28-23)19-9-11-21(12-10-19)37-18-22(34)32-16-14-31(15-17-32)20-7-5-4-6-8-20/h4-12H,2-3,13-18H2,1H3,(H,28,29)(H,30,36)
InChIKeyQTBMOCRVBFJFDG-UHFFFAOYSA-N
XLogP2.61
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione (CID 11038429) is 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is QTBMOCRVBFJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-2-3-13-33-26(35)23-25(30-27(33)36)29-24(28-23)19-9-11-21(12-10-19)37-18-22(34)32-16-14-31(15-17-32)20-7-5-4-6-8-20/h4-12H,2-3,13-18H2,1H3,(H,28,29)(H,30,36).
What are the key properties of 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 502.58 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 11038429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).