2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine

C22H21N5S2 — CID 59408928

IUPAC2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
SMILESCC(C)n1cnc2c(NCCc3ccsc3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C22H21N5S2/c1-14(2)27-13-24-19-21(23-9-7-15-8-10-28-11-15)25-20(26-22(19)27)17-12-29-18-6-4-3-5-16(17)18/h3-6,8,10-14H,7,9H2,1-2H3,(H,23,25,26)
InChIKeyNUFOQUDXWMPUAX-UHFFFAOYSA-N
MW419.58 g/mol
LogP6.01
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine

2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine (PubChem CID 59408928) has the molecular formula C22H21N5S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
PubChem CID59408928
Molecular FormulaC22H21N5S2
Molecular Weight419.58 g/mol
Exact Mass419.12
IUPAC Name2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
SMILESCC(C)n1cnc2c(NCCc3ccsc3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C22H21N5S2/c1-14(2)27-13-24-19-21(23-9-7-15-8-10-28-11-15)25-20(26-22(19)27)17-12-29-18-6-4-3-5-16(17)18/h3-6,8,10-14H,7,9H2,1-2H3,(H,23,25,26)
InChIKeyNUFOQUDXWMPUAX-UHFFFAOYSA-N
XLogP6.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 56.01
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)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine (CID 59408928) is 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine is CC(C)n1cnc2c(NCCc3ccsc3)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine?
The InChIKey is NUFOQUDXWMPUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S2/c1-14(2)27-13-24-19-21(23-9-7-15-8-10-28-11-15)25-20(26-22(19)27)17-12-29-18-6-4-3-5-16(17)18/h3-6,8,10-14H,7,9H2,1-2H3,(H,23,25,26).
What are the key properties of 2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine?
2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine has a molecular weight of 419.58 g/mol, XLogP of 6.01, 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)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine is sourced from PubChem (CID 59408928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).