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

C23H30N6O4 — CID 10895702

IUPAC1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H30N6O4/c1-3-5-10-29-22(31)19-21(26-23(29)32)25-20(24-19)16-6-8-17(9-7-16)33-15-18(30)28-13-11-27(4-2)12-14-28/h6-9H,3-5,10-15H2,1-2H3,(H,24,25)(H,26,32)
InChIKeyGXXUBSFHBWUPBT-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.42
Rot. Bonds8

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

1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 10895702) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione
PubChem CID10895702
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H30N6O4/c1-3-5-10-29-22(31)19-21(26-23(29)32)25-20(24-19)16-6-8-17(9-7-16)33-15-18(30)28-13-11-27(4-2)12-14-28/h6-9H,3-5,10-15H2,1-2H3,(H,24,25)(H,26,32)
InChIKeyGXXUBSFHBWUPBT-UHFFFAOYSA-N
XLogP1.42
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.42
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-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione (CID 10895702) is 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is GXXUBSFHBWUPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-3-5-10-29-22(31)19-21(26-23(29)32)25-20(24-19)16-6-8-17(9-7-16)33-15-18(30)28-13-11-27(4-2)12-14-28/h6-9H,3-5,10-15H2,1-2H3,(H,24,25)(H,26,32).
What are the key properties of 1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione?
1-butyl-8-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 454.53 g/mol, XLogP of 1.42, 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-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10895702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).