2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione

C22H27N7O2 — CID 44517350

IUPAC2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O
InChIInChI=1S/C22H27N7O2/c1-24-19-18(20(30)25(2)22(24)31)29-16-15-28(21(29)23-19)10-6-9-26-11-13-27(14-12-26)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3
InChIKeyAOAWROOBGZLWJS-UHFFFAOYSA-N
MW421.51 g/mol
LogP0.90
Rot. Bonds5

About 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 44517350) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID44517350
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O
InChIInChI=1S/C22H27N7O2/c1-24-19-18(20(30)25(2)22(24)31)29-16-15-28(21(29)23-19)10-6-9-26-11-13-27(14-12-26)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3
InChIKeyAOAWROOBGZLWJS-UHFFFAOYSA-N
XLogP0.90
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione (CID 44517350) is 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is AOAWROOBGZLWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-24-19-18(20(30)25(2)22(24)31)29-16-15-28(21(29)23-19)10-6-9-26-11-13-27(14-12-26)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 421.51 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44517350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).