6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C24H31N7O2 — CID 30647746

IUPAC6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(C)c(CN2CCN(CCn3c(C)cn4c5c(=O)[nH]c(=O)n(C)c5nc34)CC2)c1
InChIInChI=1S/C24H31N7O2/c1-16-5-6-17(2)19(13-16)15-29-9-7-28(8-10-29)11-12-30-18(3)14-31-20-21(25-23(30)31)27(4)24(33)26-22(20)32/h5-6,13-14H,7-12,15H2,1-4H3,(H,26,32,33)
InChIKeyFKHLYFXJSMVIQW-UHFFFAOYSA-N
MW449.56 g/mol
LogP1.42
Rot. Bonds5

About 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 30647746) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID30647746
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(C)c(CN2CCN(CCn3c(C)cn4c5c(=O)[nH]c(=O)n(C)c5nc34)CC2)c1
InChIInChI=1S/C24H31N7O2/c1-16-5-6-17(2)19(13-16)15-29-9-7-28(8-10-29)11-12-30-18(3)14-31-20-21(25-23(30)31)27(4)24(33)26-22(20)32/h5-6,13-14H,7-12,15H2,1-4H3,(H,26,32,33)
InChIKeyFKHLYFXJSMVIQW-UHFFFAOYSA-N
XLogP1.42
TPSA83.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 30647746) is 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(C)c(CN2CCN(CCn3c(C)cn4c5c(=O)[nH]c(=O)n(C)c5nc34)CC2)c1.
What is the InChIKey of 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FKHLYFXJSMVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-16-5-6-17(2)19(13-16)15-29-9-7-28(8-10-29)11-12-30-18(3)14-31-20-21(25-23(30)31)27(4)24(33)26-22(20)32/h5-6,13-14H,7-12,15H2,1-4H3,(H,26,32,33).
What are the key properties of 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 449.56 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 30647746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).