4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C23H18N6O2S — CID 176901862

IUPAC4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCn1ccc(Nc2nccc(-c3cccc4cc(C#CC(C)(O)c5nccs5)oc34)n2)n1
InChIInChI=1S/C23H18N6O2S/c1-23(30,21-24-11-13-32-21)9-6-16-14-15-4-3-5-17(20(15)31-16)18-7-10-25-22(26-18)27-19-8-12-29(2)28-19/h3-5,7-8,10-14,30H,1-2H3,(H,25,26,27,28)
InChIKeyHGAAPBMNUHZUIT-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.08
Rot. Bonds4

About 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 176901862) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID176901862
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCn1ccc(Nc2nccc(-c3cccc4cc(C#CC(C)(O)c5nccs5)oc34)n2)n1
InChIInChI=1S/C23H18N6O2S/c1-23(30,21-24-11-13-32-21)9-6-16-14-15-4-3-5-17(20(15)31-16)18-7-10-25-22(26-18)27-19-8-12-29(2)28-19/h3-5,7-8,10-14,30H,1-2H3,(H,25,26,27,28)
InChIKeyHGAAPBMNUHZUIT-UHFFFAOYSA-N
XLogP4.08
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 176901862) is 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is Cn1ccc(Nc2nccc(-c3cccc4cc(C#CC(C)(O)c5nccs5)oc34)n2)n1.
What is the InChIKey of 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is HGAAPBMNUHZUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-23(30,21-24-11-13-32-21)9-6-16-14-15-4-3-5-17(20(15)31-16)18-7-10-25-22(26-18)27-19-8-12-29(2)28-19/h3-5,7-8,10-14,30H,1-2H3,(H,25,26,27,28).
What are the key properties of 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 442.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-benzofuran-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 176901862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).