6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

C26H35N7O2 — CID 118736375

IUPAC6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(N2CCN(CCCCn3c(C)cn4c5c(=O)n(C)c(=O)n(C)c5nc34)CC2)c1C
InChIInChI=1S/C26H35N7O2/c1-18-9-8-10-21(20(18)3)31-15-13-30(14-16-31)11-6-7-12-32-19(2)17-33-22-23(27-25(32)33)28(4)26(35)29(5)24(22)34/h8-10,17H,6-7,11-16H2,1-5H3
InChIKeyBGCTWVTVIOEIPP-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.21
Rot. Bonds6

About 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 118736375) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID118736375
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(N2CCN(CCCCn3c(C)cn4c5c(=O)n(C)c(=O)n(C)c5nc34)CC2)c1C
InChIInChI=1S/C26H35N7O2/c1-18-9-8-10-21(20(18)3)31-15-13-30(14-16-31)11-6-7-12-32-19(2)17-33-22-23(27-25(32)33)28(4)26(35)29(5)24(22)34/h8-10,17H,6-7,11-16H2,1-5H3
InChIKeyBGCTWVTVIOEIPP-UHFFFAOYSA-N
XLogP2.21
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 118736375) is 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cccc(N2CCN(CCCCn3c(C)cn4c5c(=O)n(C)c(=O)n(C)c5nc34)CC2)c1C.
What is the InChIKey of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BGCTWVTVIOEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-18-9-8-10-21(20(18)3)31-15-13-30(14-16-31)11-6-7-12-32-19(2)17-33-22-23(27-25(32)33)28(4)26(35)29(5)24(22)34/h8-10,17H,6-7,11-16H2,1-5H3.
What are the key properties of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 477.61 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118736375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).