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

C23H29N7O2 — CID 16812281

IUPAC2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H29N7O2/c1-17-16-30-19-20(25(2)23(32)26(3)21(19)31)24-22(30)29(17)11-7-10-27-12-14-28(15-13-27)18-8-5-4-6-9-18/h4-6,8-9,16H,7,10-15H2,1-3H3
InChIKeyGQBKCNRAKIZTLJ-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.21
Rot. Bonds5

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

2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16812281) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID16812281
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H29N7O2/c1-17-16-30-19-20(25(2)23(32)26(3)21(19)31)24-22(30)29(17)11-7-10-27-12-14-28(15-13-27)18-8-5-4-6-9-18/h4-6,8-9,16H,7,10-15H2,1-3H3
InChIKeyGQBKCNRAKIZTLJ-UHFFFAOYSA-N
XLogP1.21
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione (CID 16812281) is 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is GQBKCNRAKIZTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-17-16-30-19-20(25(2)23(32)26(3)21(19)31)24-22(30)29(17)11-7-10-27-12-14-28(15-13-27)18-8-5-4-6-9-18/h4-6,8-9,16H,7,10-15H2,1-3H3.
What are the key properties of 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione?
2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 435.53 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-6-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).