2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine

C19H19N5S — CID 117079072

IUPAC2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NC3CC3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C19H19N5S/c1-11(2)24-10-20-16-18(21-12-7-8-12)22-17(23-19(16)24)14-9-25-15-6-4-3-5-13(14)15/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyDVWQORNVIAYCEL-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.86
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine

2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine (PubChem CID 117079072) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine
PubChem CID117079072
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NC3CC3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C19H19N5S/c1-11(2)24-10-20-16-18(21-12-7-8-12)22-17(23-19(16)24)14-9-25-15-6-4-3-5-13(14)15/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyDVWQORNVIAYCEL-UHFFFAOYSA-N
XLogP4.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
CID 59408928
3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol
CID 59408923
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine
CID 117089555
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine
CID 117084401
5-(1-benzothiophen-3-yl)-N-cyclopropyl-1H-pyrazol-3-amine
CID 116827364
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate
CID 159505908
4-(6-anilino-9-propan-2-ylpurin-2-yl)-N-cyclopropylbenzamide
CID 117082380
2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 117091216
3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
CID 10615524

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine (CID 117079072) is 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NC3CC3)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine?
The InChIKey is DVWQORNVIAYCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-11(2)24-10-20-16-18(21-12-7-8-12)22-17(23-19(16)24)14-9-25-15-6-4-3-5-13(14)15/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine?
2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine has a molecular weight of 349.46 g/mol, XLogP of 4.86, 4 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-cyclopropyl-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117079072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).