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

C24H20F3N5S — CID 117085517

IUPAC2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C24H20F3N5S/c1-14(2)32-13-29-20-22(28-11-15-6-5-7-16(10-15)24(25,26)27)30-21(31-23(20)32)18-12-33-19-9-4-3-8-17(18)19/h3-10,12-14H,11H2,1-2H3,(H,28,30,31)
InChIKeyMWGMZYAQFYPGTF-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.92
Rot. Bonds5

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

2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117085517) has the molecular formula C24H20F3N5S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117085517
Molecular FormulaC24H20F3N5S
Molecular Weight467.52 g/mol
Exact Mass467.14
IUPAC Name2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C24H20F3N5S/c1-14(2)32-13-29-20-22(28-11-15-6-5-7-16(10-15)24(25,26)27)30-21(31-23(20)32)18-12-33-19-9-4-3-8-17(18)19/h3-10,12-14H,11H2,1-2H3,(H,28,30,31)
InChIKeyMWGMZYAQFYPGTF-UHFFFAOYSA-N
XLogP6.92
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117085517) is 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is MWGMZYAQFYPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5S/c1-14(2)32-13-29-20-22(28-11-15-6-5-7-16(10-15)24(25,26)27)30-21(31-23(20)32)18-12-33-19-9-4-3-8-17(18)19/h3-10,12-14H,11H2,1-2H3,(H,28,30,31).
What are the key properties of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 467.52 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117085517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).