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

C24H20F3N5S — CID 117081825

IUPAC2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCNc1nc(-c2csc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N5S/c1-2-11-28-22-20-23(31-21(30-22)18-13-33-19-6-4-3-5-17(18)19)32(14-29-20)12-15-7-9-16(10-8-15)24(25,26)27/h3-10,13-14H,2,11-12H2,1H3,(H,28,30,31)
InChIKeyTUQHLWAJFOTLOP-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.60
Rot. Bonds6

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

2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117081825) has the molecular formula C24H20F3N5S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117081825
Molecular FormulaC24H20F3N5S
Molecular Weight467.52 g/mol
Exact Mass467.14
IUPAC Name2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCNc1nc(-c2csc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N5S/c1-2-11-28-22-20-23(31-21(30-22)18-13-33-19-6-4-3-5-17(18)19)32(14-29-20)12-15-7-9-16(10-8-15)24(25,26)27/h3-10,13-14H,2,11-12H2,1H3,(H,28,30,31)
InChIKeyTUQHLWAJFOTLOP-UHFFFAOYSA-N
XLogP6.60
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.60
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)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117081825) is 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is CCCNc1nc(-c2csc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is TUQHLWAJFOTLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5S/c1-2-11-28-22-20-23(31-21(30-22)18-13-33-19-6-4-3-5-17(18)19)32(14-29-20)12-15-7-9-16(10-8-15)24(25,26)27/h3-10,13-14H,2,11-12H2,1H3,(H,28,30,31).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(1-benzothiophen-3-yl)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 467.52 g/mol, XLogP of 6.60, 6 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)-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117081825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).