7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

C21H26ClFN5O2+ — CID 78203372

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCN(CC2=[N+](Cc3c(F)cccc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C21H26ClFN5O2/c1-13-7-9-27(10-8-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)5-4-6-16(14)23/h4-6,13,18H,7-12H2,1-3H3/q+1
InChIKeyPLEWNGXBOIWIAZ-UHFFFAOYSA-N
MW434.92 g/mol
LogP2.43
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 78203372) has the molecular formula C21H26ClFN5O2+ and a molecular weight of 434.92 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID78203372
Molecular FormulaC21H26ClFN5O2+
Molecular Weight434.92 g/mol
Exact Mass434.18
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCN(CC2=[N+](Cc3c(F)cccc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C21H26ClFN5O2/c1-13-7-9-27(10-8-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)5-4-6-16(14)23/h4-6,13,18H,7-12H2,1-3H3/q+1
InChIKeyPLEWNGXBOIWIAZ-UHFFFAOYSA-N
XLogP2.43
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282319
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282307
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74740376
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78326825
7-(3,3-dimethyl-2-oxobutyl)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73280945
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 78203372) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CC1CCN(CC2=[N+](Cc3c(F)cccc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is PLEWNGXBOIWIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN5O2/c1-13-7-9-27(10-8-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)5-4-6-16(14)23/h4-6,13,18H,7-12H2,1-3H3/q+1.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 434.92 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78203372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).