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

C27H26ClF3N6O5 — CID 90402487

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN1CCN(C(=O)Cn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1
InChIInChI=1S/C27H26ClF3N6O5/c1-33-10-12-35(13-11-33)21(38)16-37-24(39)22-23(34(2)26(37)40)32-25(36(22)15-17-6-8-18(28)9-7-17)41-19-4-3-5-20(14-19)42-27(29,30)31/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyDBYIFLUYUFWLMW-UHFFFAOYSA-N
MW606.99 g/mol
LogP3.06
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402487) has the molecular formula C27H26ClF3N6O5 and a molecular weight of 606.99 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402487
Molecular FormulaC27H26ClF3N6O5
Molecular Weight606.99 g/mol
Exact Mass606.16
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN1CCN(C(=O)Cn2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1
InChIInChI=1S/C27H26ClF3N6O5/c1-33-10-12-35(13-11-33)21(38)16-37-24(39)22-23(34(2)26(37)40)32-25(36(22)15-17-6-8-18(28)9-7-17)41-19-4-3-5-20(14-19)42-27(29,30)31/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyDBYIFLUYUFWLMW-UHFFFAOYSA-N
XLogP3.06
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.99
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-(4-benzylpiperazin-1-yl)-6-hydroxy-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-3,7-dihydro-2H-purin-2-one
CID 665719
9-(2,4-dimethoxyphenyl)-3-(4-fluorobenzyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 666334
9-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 666439
9-(2,4-dimethoxyphenyl)-3-(2-fluorobenzyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 666456
9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 666956
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 3596257
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
N-[(4-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145980918

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402487) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CN1CCN(C(=O)Cn2c(=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)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is DBYIFLUYUFWLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O5/c1-33-10-12-35(13-11-33)21(38)16-37-24(39)22-23(34(2)26(37)40)32-25(36(22)15-17-6-8-18(28)9-7-17)41-19-4-3-5-20(14-19)42-27(29,30)31/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 606.99 g/mol, XLogP of 3.06, 7 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)-2-oxoethyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).