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

C20H23ClN6O2 — CID 6485077

IUPAC8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H23ClN6O2/c1-3-7-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-10-8-25(9-11-26)13-14-5-4-6-15(21)12-14/h3-6,12H,1,7-11,13H2,2H3,(H,23,28,29)
InChIKeyFMFCCBNQUZWIDY-UHFFFAOYSA-N
MW414.90 g/mol
LogP1.58
Rot. Bonds5

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

8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 6485077) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
PubChem CID6485077
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H23ClN6O2/c1-3-7-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-10-8-25(9-11-26)13-14-5-4-6-15(21)12-14/h3-6,12H,1,7-11,13H2,2H3,(H,23,28,29)
InChIKeyFMFCCBNQUZWIDY-UHFFFAOYSA-N
XLogP1.58
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16618578
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71962550
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66485201

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione (CID 6485077) is 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is FMFCCBNQUZWIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-3-7-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-10-8-25(9-11-26)13-14-5-4-6-15(21)12-14/h3-6,12H,1,7-11,13H2,2H3,(H,23,28,29).
What are the key properties of 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 414.90 g/mol, XLogP of 1.58, 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)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 6485077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).