1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C23H29F3N6O5 — CID 90440849

IUPAC1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN1CCN(CCn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)CC1
InChIInChI=1S/C23H29F3N6O5/c1-28-8-10-30(11-9-28)12-13-31-18-19(29(2)22(35)32(20(18)34)7-4-14-33)27-21(31)36-16-5-3-6-17(15-16)37-23(24,25)26/h3,5-6,15,33H,4,7-14H2,1-2H3
InChIKeyXZEJMXJCYLRORY-UHFFFAOYSA-N
MW526.52 g/mol
LogP1.22
Rot. Bonds9

About 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90440849) has the molecular formula C23H29F3N6O5 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90440849
Molecular FormulaC23H29F3N6O5
Molecular Weight526.52 g/mol
Exact Mass526.22
IUPAC Name1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN1CCN(CCn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)CC1
InChIInChI=1S/C23H29F3N6O5/c1-28-8-10-30(11-9-28)12-13-31-18-19(29(2)22(35)32(20(18)34)7-4-14-33)27-21(31)36-16-5-3-6-17(15-16)37-23(24,25)26/h3,5-6,15,33H,4,7-14H2,1-2H3
InChIKeyXZEJMXJCYLRORY-UHFFFAOYSA-N
XLogP1.22
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90440849) is 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CN1CCN(CCn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)CC1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is XZEJMXJCYLRORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O5/c1-28-8-10-30(11-9-28)12-13-31-18-19(29(2)22(35)32(20(18)34)7-4-14-33)27-21(31)36-16-5-3-6-17(15-16)37-23(24,25)26/h3,5-6,15,33H,4,7-14H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 526.52 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).