7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C22H29FN6O2 — CID 4889318

IUPAC7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H29FN6O2/c1-4-5-10-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-11-13-28(14-12-27)17-8-6-16(23)7-9-17/h6-9H,4-5,10-15H2,1-3H3
InChIKeyMDAWBJRDTCDYMC-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.70
Rot. Bonds6

About 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4889318) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4889318
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H29FN6O2/c1-4-5-10-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-11-13-28(14-12-27)17-8-6-16(23)7-9-17/h6-9H,4-5,10-15H2,1-3H3
InChIKeyMDAWBJRDTCDYMC-UHFFFAOYSA-N
XLogP1.70
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-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 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 4889318) is 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MDAWBJRDTCDYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-4-5-10-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-11-13-28(14-12-27)17-8-6-16(23)7-9-17/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 428.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4889318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).