8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione

C23H28N6O5 — CID 10863622

IUPAC8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H28N6O5/c1-3-4-9-29-22(32)19-21(26-23(29)33)25-20(24-19)16-5-7-17(8-6-16)34-14-18(31)28-12-10-27(11-13-28)15(2)30/h5-8H,3-4,9-14H2,1-2H3,(H,24,25)(H,26,33)
InChIKeyYGOGDSPLTDDFNE-UHFFFAOYSA-N
MW468.51 g/mol
LogP0.95
Rot. Bonds7

About 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione

8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione (PubChem CID 10863622) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione
PubChem CID10863622
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H28N6O5/c1-3-4-9-29-22(32)19-21(26-23(29)33)25-20(24-19)16-5-7-17(8-6-16)34-14-18(31)28-12-10-27(11-13-28)15(2)30/h5-8H,3-4,9-14H2,1-2H3,(H,24,25)(H,26,33)
InChIKeyYGOGDSPLTDDFNE-UHFFFAOYSA-N
XLogP0.95
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione (CID 10863622) is 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione?
The InChIKey is YGOGDSPLTDDFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-3-4-9-29-22(32)19-21(26-23(29)33)25-20(24-19)16-5-7-17(8-6-16)34-14-18(31)28-12-10-27(11-13-28)15(2)30/h5-8H,3-4,9-14H2,1-2H3,(H,24,25)(H,26,33).
What are the key properties of 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione?
8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione has a molecular weight of 468.51 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10863622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).