7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione

C22H27ClFN5O2 — CID 10003774

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(CC)c(=O)c2c1nc(N1CCCCC1)n2Cc1c(F)cccc1Cl
InChIInChI=1S/C22H27ClFN5O2/c1-3-11-28-19-18(20(30)27(4-2)22(28)31)29(14-15-16(23)9-8-10-17(15)24)21(25-19)26-12-6-5-7-13-26/h8-10H,3-7,11-14H2,1-2H3
InChIKeyWTXYMIRIOKVSKW-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.62
Rot. Bonds6

About 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione (PubChem CID 10003774) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione
PubChem CID10003774
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(CC)c(=O)c2c1nc(N1CCCCC1)n2Cc1c(F)cccc1Cl
InChIInChI=1S/C22H27ClFN5O2/c1-3-11-28-19-18(20(30)27(4-2)22(28)31)29(14-15-16(23)9-8-10-17(15)24)21(25-19)26-12-6-5-7-13-26/h8-10H,3-7,11-14H2,1-2H3
InChIKeyWTXYMIRIOKVSKW-UHFFFAOYSA-N
XLogP3.62
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 69325926
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 10054048
7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 44898743
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 89203897
(7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106315
(7R)-9-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106284
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 40622651
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione (CID 10003774) is 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione is CCCn1c(=O)n(CC)c(=O)c2c1nc(N1CCCCC1)n2Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione?
The InChIKey is WTXYMIRIOKVSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-3-11-28-19-18(20(30)27(4-2)22(28)31)29(14-15-16(23)9-8-10-17(15)24)21(25-19)26-12-6-5-7-13-26/h8-10H,3-7,11-14H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione has a molecular weight of 447.94 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10003774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).