2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C33H22F3N5OS — CID 117086527

IUPAC2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C33H22F3N5OS/c34-33(35,36)22-12-10-21(11-13-22)18-41-20-37-29-31(38-23-14-16-25(17-15-23)42-24-6-2-1-3-7-24)39-30(40-32(29)41)27-19-43-28-9-5-4-8-26(27)28/h1-17,19-20H,18H2,(H,38,39,40)
InChIKeyOQQHWRBHWNLELE-UHFFFAOYSA-N
MW593.63 g/mol
LogP9.31
Rot. Bonds7

About 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086527) has the molecular formula C33H22F3N5OS and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086527
Molecular FormulaC33H22F3N5OS
Molecular Weight593.63 g/mol
Exact Mass593.15
IUPAC Name2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C33H22F3N5OS/c34-33(35,36)22-12-10-21(11-13-22)18-41-20-37-29-31(38-23-14-16-25(17-15-23)42-24-6-2-1-3-7-24)39-30(40-32(29)41)27-19-43-28-9-5-4-8-26(27)28/h1-17,19-20H,18H2,(H,38,39,40)
InChIKeyOQQHWRBHWNLELE-UHFFFAOYSA-N
XLogP9.31
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086527) is 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(-c4csc5ccccc45)nc32)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is OQQHWRBHWNLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N5OS/c34-33(35,36)22-12-10-21(11-13-22)18-41-20-37-29-31(38-23-14-16-25(17-15-23)42-24-6-2-1-3-7-24)39-30(40-32(29)41)27-19-43-28-9-5-4-8-26(27)28/h1-17,19-20H,18H2,(H,38,39,40).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 593.63 g/mol, XLogP of 9.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).