2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine

C19H19N5S — CID 117089555

IUPAC2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine
SMILESNc1nc(-c2csc3ccccc23)nc2c1ncn2C1CCCCC1
InChIInChI=1S/C19H19N5S/c20-17-16-19(24(11-21-16)12-6-2-1-3-7-12)23-18(22-17)14-10-25-15-9-5-4-8-13(14)15/h4-5,8-12H,1-3,6-7H2,(H2,20,22,23)
InChIKeyMKZAVYGQIISMDW-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.80
Rot. Bonds2

About 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine

2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine (PubChem CID 117089555) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine
PubChem CID117089555
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine
SMILESNc1nc(-c2csc3ccccc23)nc2c1ncn2C1CCCCC1
InChIInChI=1S/C19H19N5S/c20-17-16-19(24(11-21-16)12-6-2-1-3-7-12)23-18(22-17)14-10-25-15-9-5-4-8-13(14)15/h4-5,8-12H,1-3,6-7H2,(H2,20,22,23)
InChIKeyMKZAVYGQIISMDW-UHFFFAOYSA-N
XLogP4.80
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.80
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-cyclohexylpurin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine (CID 117089555) is 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine is Nc1nc(-c2csc3ccccc23)nc2c1ncn2C1CCCCC1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine?
The InChIKey is MKZAVYGQIISMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c20-17-16-19(24(11-21-16)12-6-2-1-3-7-12)23-18(22-17)14-10-25-15-9-5-4-8-13(14)15/h4-5,8-12H,1-3,6-7H2,(H2,20,22,23).
What are the key properties of 2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine?
2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine has a molecular weight of 349.46 g/mol, XLogP of 4.80, 2 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-cyclohexylpurin-6-amine is sourced from PubChem (CID 117089555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).