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

C27H28ClF3N6O4 — CID 90403252

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN1CCN(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1
InChIInChI=1S/C27H28ClF3N6O4/c1-33-10-12-35(13-11-33)14-15-36-24(38)22-23(34(2)26(36)39)32-25(37(22)17-18-6-8-19(28)9-7-18)40-20-4-3-5-21(16-20)41-27(29,30)31/h3-9,16H,10-15,17H2,1-2H3
InChIKeyIIZGCHOGLFNGOT-UHFFFAOYSA-N
MW593.01 g/mol
LogP3.54
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90403252) has the molecular formula C27H28ClF3N6O4 and a molecular weight of 593.01 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90403252
Molecular FormulaC27H28ClF3N6O4
Molecular Weight593.01 g/mol
Exact Mass592.18
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN1CCN(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1
InChIInChI=1S/C27H28ClF3N6O4/c1-33-10-12-35(13-11-33)14-15-36-24(38)22-23(34(2)26(36)39)32-25(37(22)17-18-6-8-19(28)9-7-18)40-20-4-3-5-21(16-20)41-27(29,30)31/h3-9,16H,10-15,17H2,1-2H3
InChIKeyIIZGCHOGLFNGOT-UHFFFAOYSA-N
XLogP3.54
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.01
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90403252) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CN1CCN(CCn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is IIZGCHOGLFNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O4/c1-33-10-12-35(13-11-33)14-15-36-24(38)22-23(34(2)26(36)39)32-25(37(22)17-18-6-8-19(28)9-7-18)40-20-4-3-5-21(16-20)41-27(29,30)31/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 593.01 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).