2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone

C17H19N7OS — CID 164624886

IUPAC2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESC=CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1
InChIInChI=1S/C17H19N7OS/c1-2-4-22-5-7-23(8-6-22)15-14-16(20-11-19-15)24(12-21-14)10-13(25)17-18-3-9-26-17/h2-3,9,11-12H,1,4-8,10H2
InChIKeyFRUSXNZOEVOXQE-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.47
Rot. Bonds6

About 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone

2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 164624886) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
PubChem CID164624886
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC Name2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESC=CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1
InChIInChI=1S/C17H19N7OS/c1-2-4-22-5-7-23(8-6-22)15-14-16(20-11-19-15)24(12-21-14)10-13(25)17-18-3-9-26-17/h2-3,9,11-12H,1,4-8,10H2
InChIKeyFRUSXNZOEVOXQE-UHFFFAOYSA-N
XLogP1.47
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone (CID 164624886) is 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone is C=CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1.
What is the InChIKey of 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is FRUSXNZOEVOXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7OS/c1-2-4-22-5-7-23(8-6-22)15-14-16(20-11-19-15)24(12-21-14)10-13(25)17-18-3-9-26-17/h2-3,9,11-12H,1,4-8,10H2.
What are the key properties of 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone?
2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 369.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-prop-2-enylpiperazin-1-yl)purin-9-yl]-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 164624886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).