7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione

C21H26ClFN6O2 — CID 71029713

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
SMILESCN1CCC(N(C)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H26ClFN6O2/c1-25-10-8-13(9-11-25)26(2)20-24-18-17(19(30)28(4)21(31)27(18)3)29(20)12-14-15(22)6-5-7-16(14)23/h5-7,13H,8-12H2,1-4H3
InChIKeyDFQXHYAPNHRJDK-UHFFFAOYSA-N
MW448.93 g/mol
LogP1.80
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione (PubChem CID 71029713) has the molecular formula C21H26ClFN6O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
PubChem CID71029713
Molecular FormulaC21H26ClFN6O2
Molecular Weight448.93 g/mol
Exact Mass448.18
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
SMILESCN1CCC(N(C)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H26ClFN6O2/c1-25-10-8-13(9-11-25)26(2)20-24-18-17(19(30)28(4)21(31)27(18)3)29(20)12-14-15(22)6-5-7-16(14)23/h5-7,13H,8-12H2,1-4H3
InChIKeyDFQXHYAPNHRJDK-UHFFFAOYSA-N
XLogP1.80
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione with MolForge

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Related Compounds

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]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
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]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 89203897
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate
CID 142853742
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 4563313

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione (CID 71029713) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione is CN1CCC(N(C)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione?
The InChIKey is DFQXHYAPNHRJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O2/c1-25-10-8-13(9-11-25)26(2)20-24-18-17(19(30)28(4)21(31)27(18)3)29(20)12-14-15(22)6-5-7-16(14)23/h5-7,13H,8-12H2,1-4H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione has a molecular weight of 448.93 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione is sourced from PubChem (CID 71029713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).