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

C23H22Cl2F3N5O4 — CID 90402659

IUPAC1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(CCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O4.ClH/c1-30-19-18(20(33)31(22(30)34)11-3-10-28)32(13-14-6-8-15(24)9-7-14)21(29-19)35-16-4-2-5-17(12-16)36-23(25,26)27;/h2,4-9,12H,3,10-11,13,28H2,1H3;1H
InChIKeyZHXYZWQAVURRDZ-UHFFFAOYSA-N
MW560.36 g/mol
LogP4.06
Rot. Bonds8

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

1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride (PubChem CID 90402659) has the molecular formula C23H22Cl2F3N5O4 and a molecular weight of 560.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride
PubChem CID90402659
Molecular FormulaC23H22Cl2F3N5O4
Molecular Weight560.36 g/mol
Exact Mass559.10
IUPAC Name1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(CCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O4.ClH/c1-30-19-18(20(33)31(22(30)34)11-3-10-28)32(13-14-6-8-15(24)9-7-14)21(29-19)35-16-4-2-5-17(12-16)36-23(25,26)27;/h2,4-9,12H,3,10-11,13,28H2,1H3;1H
InChIKeyZHXYZWQAVURRDZ-UHFFFAOYSA-N
XLogP4.06
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
The IUPAC name of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride (CID 90402659) is 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(CCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
The InChIKey is ZHXYZWQAVURRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O4.ClH/c1-30-19-18(20(33)31(22(30)34)11-3-10-28)32(13-14-6-8-15(24)9-7-14)21(29-19)35-16-4-2-5-17(12-16)36-23(25,26)27;/h2,4-9,12H,3,10-11,13,28H2,1H3;1H.
What are the key properties of 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride?
1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride has a molecular weight of 560.36 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 90402659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).