7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C17H18ClFN6O2 — CID 44898743

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN6O2/c1-23-14-13(15(26)22-17(23)27)25(9-10-11(18)3-2-4-12(10)19)16(21-14)24-7-5-20-6-8-24/h2-4,20H,5-9H2,1H3,(H,22,26,27)
InChIKeyISSDPDVHHMAGEC-UHFFFAOYSA-N
MW392.82 g/mol
LogP0.67
Rot. Bonds3

About 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 44898743) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID44898743
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN6O2/c1-23-14-13(15(26)22-17(23)27)25(9-10-11(18)3-2-4-12(10)19)16(21-14)24-7-5-20-6-8-24/h2-4,20H,5-9H2,1H3,(H,22,26,27)
InChIKeyISSDPDVHHMAGEC-UHFFFAOYSA-N
XLogP0.67
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 53275887
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
7-[(2-chloro-6-fluorophenyl)methyl]-8-[(dipropylamino)methyl]-3-methylpurine-2,6-dione
CID 7137168
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29035256
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
CID 89356853
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164298

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 44898743) is 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is ISSDPDVHHMAGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c1-23-14-13(15(26)22-17(23)27)25(9-10-11(18)3-2-4-12(10)19)16(21-14)24-7-5-20-6-8-24/h2-4,20H,5-9H2,1H3,(H,22,26,27).
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 392.82 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 44898743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).