6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile

C21H22N8O3 — CID 131982976

About 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile

6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile (PubChem CID 131982976) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile
• PubChem CID: 131982976
• Molecular Formula: C21H22N8O3
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.18
• IUPAC Name: 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile
• SMILES: COc1ccc(C#N)nc1-c1nn(CC(C)(C)O)cc1NC(O)c1cnn2cccnc12
• InChI: InChI=1S/C21H22N8O3/c1-21(2,31)12-28-11-15(17(27-28)18-16(32-3)6-5-13(9-22)25-18)26-20(30)14-10-24-29-8-4-7-23-19(14)29/h4-8,10-11,20,26,30-31H,12H2,1-3H3
• InChIKey: HUHWXNBMBRLEKN-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 146.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile?

The IUPAC name of 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile (CID 131982976) is 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile.

What is the SMILES notation for 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile?

The canonical SMILES for 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile is COc1ccc(C#N)nc1-c1nn(CC(C)(C)O)cc1NC(O)c1cnn2cccnc12.

What is the InChIKey of 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile?

The InChIKey is HUHWXNBMBRLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-21(2,31)12-28-11-15(17(27-28)18-16(32-3)6-5-13(9-22)25-18)26-20(30)14-10-24-29-8-4-7-23-19(14)29/h4-8,10-11,20,26,30-31H,12H2,1-3H3.

What are the key properties of 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile?

6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile has a molecular weight of 434.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2-hydroxy-2-methylpropyl)-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-3-yl]-5-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 131982976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).