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

C21H27ClN6O2 — CID 3240375

IUPAC7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27ClN6O2/c1-3-4-8-28-17(23-19-18(28)20(29)24-21(30)25(19)2)14-26-9-11-27(12-10-26)16-7-5-6-15(22)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,29,30)
InChIKeyXBXPHFLGJUURMA-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.20
Rot. Bonds6

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

7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 3240375) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID3240375
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27ClN6O2/c1-3-4-8-28-17(23-19-18(28)20(29)24-21(30)25(19)2)14-26-9-11-27(12-10-26)16-7-5-6-15(22)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,29,30)
InChIKeyXBXPHFLGJUURMA-UHFFFAOYSA-N
XLogP2.20
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

Arofylline
CID 166553
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
Kmup 1
CID 10453764
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 1089313
7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
8-(2-Amino-4-chloro-phenyl)-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 13525067
8-(2-Amino-4-chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 13525068
1,3-Diallyl-8-(2-amino-4-chloro-phenyl)-3,7-dihydro-purine-2,6-dione
CID 13525070
1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4919914
Purin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-aminophenyl]ethenyl]-
CID 5378751
1,2,3,6-Tetrahydropurin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-acetaamino]
CID 5379357

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (CID 3240375) is 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is XBXPHFLGJUURMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-3-4-8-28-17(23-19-18(28)20(29)24-21(30)25(19)2)14-26-9-11-27(12-10-26)16-7-5-6-15(22)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,29,30).
What are the key properties of 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 430.94 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3240375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).