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

C21H27ClN6O2 — CID 663089

IUPAC8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27ClN6O2/c1-14(2)7-8-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-11-9-26(10-12-27)16-6-4-5-15(22)13-16/h4-6,13-14H,7-12H2,1-3H3,(H,24,29,30)
InChIKeyFGOWLCPLIAQZBO-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.45
Rot. Bonds5

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

8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 663089) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID663089
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27ClN6O2/c1-14(2)7-8-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-11-9-26(10-12-27)16-6-4-5-15(22)13-16/h4-6,13-14H,7-12H2,1-3H3,(H,24,29,30)
InChIKeyFGOWLCPLIAQZBO-UHFFFAOYSA-N
XLogP2.45
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 663089) is 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is FGOWLCPLIAQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-14(2)7-8-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-11-9-26(10-12-27)16-6-4-5-15(22)13-16/h4-6,13-14H,7-12H2,1-3H3,(H,24,29,30).
What are the key properties of 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 430.94 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 663089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).