2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone

C14H14N6OS — CID 164613611

IUPAC2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cn1cnc2c(N3CCCC3)ncnc21)c1nccs1
InChIInChI=1S/C14H14N6OS/c21-10(14-15-3-6-22-14)7-20-9-18-11-12(16-8-17-13(11)20)19-4-1-2-5-19/h3,6,8-9H,1-2,4-5,7H2
InChIKeyBBIXXXHKKSQLEK-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.77
Rot. Bonds4

About 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone

2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 164613611) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
PubChem CID164613611
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cn1cnc2c(N3CCCC3)ncnc21)c1nccs1
InChIInChI=1S/C14H14N6OS/c21-10(14-15-3-6-22-14)7-20-9-18-11-12(16-8-17-13(11)20)19-4-1-2-5-19/h3,6,8-9H,1-2,4-5,7H2
InChIKeyBBIXXXHKKSQLEK-UHFFFAOYSA-N
XLogP1.77
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone (CID 164613611) is 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone is O=C(Cn1cnc2c(N3CCCC3)ncnc21)c1nccs1.
What is the InChIKey of 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is BBIXXXHKKSQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c21-10(14-15-3-6-22-14)7-20-9-18-11-12(16-8-17-13(11)20)19-4-1-2-5-19/h3,6,8-9H,1-2,4-5,7H2.
What are the key properties of 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 314.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyrrolidin-1-ylpurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 164613611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).