1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

C30H26F3N5O2 — CID 117082943

IUPAC1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCOc1ccc(CCNc2nc(-c3cccc(C(C)=O)c3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F3N5O2/c1-19(39)22-4-3-5-23(16-22)27-36-28(34-15-14-20-8-12-25(40-2)13-9-20)26-29(37-27)38(18-35-26)17-21-6-10-24(11-7-21)30(31,32)33/h3-13,16,18H,14-15,17H2,1-2H3,(H,34,36,37)
InChIKeyJHWUUKUPUVGVSN-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.43
Rot. Bonds9

About 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (PubChem CID 117082943) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
PubChem CID117082943
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCOc1ccc(CCNc2nc(-c3cccc(C(C)=O)c3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F3N5O2/c1-19(39)22-4-3-5-23(16-22)27-36-28(34-15-14-20-8-12-25(40-2)13-9-20)26-29(37-27)38(18-35-26)17-21-6-10-24(11-7-21)30(31,32)33/h3-13,16,18H,14-15,17H2,1-2H3,(H,34,36,37)
InChIKeyJHWUUKUPUVGVSN-UHFFFAOYSA-N
XLogP6.43
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (CID 117082943) is 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is COc1ccc(CCNc2nc(-c3cccc(C(C)=O)c3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The InChIKey is JHWUUKUPUVGVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-19(39)22-4-3-5-23(16-22)27-36-28(34-15-14-20-8-12-25(40-2)13-9-20)26-29(37-27)38(18-35-26)17-21-6-10-24(11-7-21)30(31,32)33/h3-13,16,18H,14-15,17H2,1-2H3,(H,34,36,37).
What are the key properties of 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone has a molecular weight of 545.57 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[2-(4-methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117082943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).