7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C18H22FN6O2+ — CID 7011422

IUPAC7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN6O2/c1-22-7-9-24(10-8-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,21,26,27)/p+1
InChIKeyFKTVLOXGLNXVEQ-UHFFFAOYSA-O
MW373.41 g/mol
LogP-1.05
Rot. Bonds3

About 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 7011422) has the molecular formula C18H22FN6O2+ and a molecular weight of 373.41 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID7011422
Molecular FormulaC18H22FN6O2+
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN6O2/c1-22-7-9-24(10-8-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,21,26,27)/p+1
InChIKeyFKTVLOXGLNXVEQ-UHFFFAOYSA-O
XLogP-1.05
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 7011422) is 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is FKTVLOXGLNXVEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN6O2/c1-22-7-9-24(10-8-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,21,26,27)/p+1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 373.41 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 7011422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).