3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C28H32N6O3 — CID 45486342

IUPAC3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O
InChIInChI=1S/C28H32N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35,37H,16-17H2,1-4H3,(H,31,36)
InChIKeyWZEJOLDIQBJKQR-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.99
Rot. Bonds5

About 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide

3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 45486342) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide
PubChem CID45486342
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O
InChIInChI=1S/C28H32N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35,37H,16-17H2,1-4H3,(H,31,36)
InChIKeyWZEJOLDIQBJKQR-UHFFFAOYSA-N
XLogP4.99
TPSA115.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 45486342) is 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O.
What is the InChIKey of 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The InChIKey is WZEJOLDIQBJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35,37H,16-17H2,1-4H3,(H,31,36).
What are the key properties of 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 500.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 45486342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).