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

C28H32N6O5 — CID 10875138

IUPAC1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C28H32N6O5/c1-3-4-13-34-27(36)24-26(31-28(34)37)30-25(29-24)19-9-11-20(12-10-19)39-18-23(35)33-16-14-32(15-17-33)21-7-5-6-8-22(21)38-2/h5-12H,3-4,13-18H2,1-2H3,(H,29,30)(H,31,37)
InChIKeyYZDSUMFAGBKOQD-UHFFFAOYSA-N
MW532.60 g/mol
LogP2.62
Rot. Bonds9

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

1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 10875138) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione
PubChem CID10875138
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C28H32N6O5/c1-3-4-13-34-27(36)24-26(31-28(34)37)30-25(29-24)19-9-11-20(12-10-19)39-18-23(35)33-16-14-32(15-17-33)21-7-5-6-8-22(21)38-2/h5-12H,3-4,13-18H2,1-2H3,(H,29,30)(H,31,37)
InChIKeyYZDSUMFAGBKOQD-UHFFFAOYSA-N
XLogP2.62
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione (CID 10875138) is 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is YZDSUMFAGBKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-3-4-13-34-27(36)24-26(31-28(34)37)30-25(29-24)19-9-11-20(12-10-19)39-18-23(35)33-16-14-32(15-17-33)21-7-5-6-8-22(21)38-2/h5-12H,3-4,13-18H2,1-2H3,(H,29,30)(H,31,37).
What are the key properties of 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 532.60 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10875138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).