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

C27H19F3N6S — CID 117085005

IUPAC2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C27H19F3N6S/c28-27(29,30)19-9-7-17(8-10-19)14-36-16-33-23-25(32-13-18-4-3-11-31-12-18)34-24(35-26(23)36)21-15-37-22-6-2-1-5-20(21)22/h1-12,15-16H,13-14H2,(H,32,34,35)
InChIKeyOIZYLMIQPMZINQ-UHFFFAOYSA-N
MW516.55 g/mol
LogP6.78
Rot. Bonds6

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

2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117085005) has the molecular formula C27H19F3N6S and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117085005
Molecular FormulaC27H19F3N6S
Molecular Weight516.55 g/mol
Exact Mass516.13
IUPAC Name2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C27H19F3N6S/c28-27(29,30)19-9-7-17(8-10-19)14-36-16-33-23-25(32-13-18-4-3-11-31-12-18)34-24(35-26(23)36)21-15-37-22-6-2-1-5-20(21)22/h1-12,15-16H,13-14H2,(H,32,34,35)
InChIKeyOIZYLMIQPMZINQ-UHFFFAOYSA-N
XLogP6.78
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.78
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-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117085005) is 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(-c4csc5ccccc45)nc32)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is OIZYLMIQPMZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6S/c28-27(29,30)19-9-7-17(8-10-19)14-36-16-33-23-25(32-13-18-4-3-11-31-12-18)34-24(35-26(23)36)21-15-37-22-6-2-1-5-20(21)22/h1-12,15-16H,13-14H2,(H,32,34,35).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 516.55 g/mol, XLogP of 6.78, 6 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-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117085005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).