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

C20H25FN6O2 — CID 6485071

IUPAC8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H25FN6O2/c1-3-8-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-11-9-25(10-12-26)13-14-4-6-15(21)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,23,28,29)
InChIKeyFGEUNEUWGPDWCZ-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.29
Rot. Bonds5

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

8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 6485071) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID6485071
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H25FN6O2/c1-3-8-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-11-9-25(10-12-26)13-14-4-6-15(21)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,23,28,29)
InChIKeyFGEUNEUWGPDWCZ-UHFFFAOYSA-N
XLogP1.29
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
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
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4870237
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione (CID 6485071) is 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione is CCCn1c(N2CCN(Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is FGEUNEUWGPDWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-3-8-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-11-9-25(10-12-26)13-14-4-6-15(21)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,23,28,29).
What are the key properties of 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 400.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 6485071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).