1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride

C22H20Cl2F3N5O4 — CID 90402789

IUPAC1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(CCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N5O4.ClH/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;/h2-8,11H,9-10,12,27H2,1H3;1H
InChIKeySZERAXJBYXLAMX-UHFFFAOYSA-N
MW546.33 g/mol
LogP3.67
Rot. Bonds7

About 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride

1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride (PubChem CID 90402789) has the molecular formula C22H20Cl2F3N5O4 and a molecular weight of 546.33 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride
PubChem CID90402789
Molecular FormulaC22H20Cl2F3N5O4
Molecular Weight546.33 g/mol
Exact Mass545.08
IUPAC Name1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(CCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N5O4.ClH/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;/h2-8,11H,9-10,12,27H2,1H3;1H
InChIKeySZERAXJBYXLAMX-UHFFFAOYSA-N
XLogP3.67
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride (CID 90402789) is 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(CCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
The InChIKey is SZERAXJBYXLAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4.ClH/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;/h2-8,11H,9-10,12,27H2,1H3;1H.
What are the key properties of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride has a molecular weight of 546.33 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 90402789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).