[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium

C22H21ClF3N5O4+2 — CID 144707109

IUPAC[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium
SMILESCn1c(=O)n(CCN)c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccc([ClH+])cc1
InChIInChI=1S/C22H20ClF3N5O4/c1-29-18-17(19(32)30(10-9-27)21(29)33)31(12-13-5-7-14(23)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,23H,9-10,12,27H2,1H3/q+1/p+1
InChIKeyXVAJAPDALZLMBJ-UHFFFAOYSA-O
MW511.89 g/mol
LogP1.71
Rot. Bonds7

About [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium

[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium (PubChem CID 144707109) has the molecular formula C22H21ClF3N5O4+2 and a molecular weight of 511.89 g/mol. Its IUPAC name is [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium.

Molecular Properties

Compound Name[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium
PubChem CID144707109
Molecular FormulaC22H21ClF3N5O4+2
Molecular Weight511.89 g/mol
Exact Mass511.12
IUPAC Name[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium
SMILESCn1c(=O)n(CCN)c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccc([ClH+])cc1
InChIInChI=1S/C22H20ClF3N5O4/c1-29-18-17(19(32)30(10-9-27)21(29)33)31(12-13-5-7-14(23)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,23H,9-10,12,27H2,1H3/q+1/p+1
InChIKeyXVAJAPDALZLMBJ-UHFFFAOYSA-O
XLogP1.71
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.89
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
CID 144707141
1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112595
7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one
CID 144707198
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112068
7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112936
1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane
CID 161403077
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112867
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129111991
3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 123824622
1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione
CID 163831057
7-[(4-chlorophenyl)methyl]-8-(2-cyclohexyloxyethoxy)-3-methyl-1-[3-(oxan-2-yloxy)propyl]-9H-purin-7-ium-2,6-dione
CID 144707218

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium?
The IUPAC name of [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium (CID 144707109) is [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium.
What is the SMILES notation for [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium?
The canonical SMILES for [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium is Cn1c(=O)n(CCN)c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccc([ClH+])cc1.
What is the InChIKey of [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium?
The InChIKey is XVAJAPDALZLMBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClF3N5O4/c1-29-18-17(19(32)30(10-9-27)21(29)33)31(12-13-5-7-14(23)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,23H,9-10,12,27H2,1H3/q+1/p+1.
What are the key properties of [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium?
[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium has a molecular weight of 511.89 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium is sourced from PubChem (CID 144707109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).