5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H32BrN7O3S — CID 167599639

About 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167599639) has the molecular formula C28H32BrN7O3S and a molecular weight of 626.58 g/mol. Its IUPAC name is 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167599639
• Molecular Formula: C28H32BrN7O3S
• Molecular Weight: 626.58 g/mol
• Exact Mass: 625.15
• IUPAC Name: 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(Br)cn1.[H]N=S1(=C)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C22H26N6O2S.C6H6BrNO/c1-22(2,29)15-30-18-10-19(21-17(11-23)13-26-28(21)14-18)16-4-5-20(25-12-16)27-6-8-31(3,24)9-7-27;1-9-6-3-2-5(7)4-8-6/h4-5,10,12-14,24,29H,3,6-9,15H2,1-2H3;2-4H,1H3
• InChIKey: JNYXGHLMFNQNGD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 132.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167599639) is 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(Br)cn1.[H]N=S1(=C)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is JNYXGHLMFNQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S.C6H6BrNO/c1-22(2,29)15-30-18-10-19(21-17(11-23)13-26-28(21)14-18)16-4-5-20(25-12-16)27-6-8-31(3,24)9-7-27;1-9-6-3-2-5(7)4-8-6/h4-5,10,12-14,24,29H,3,6-9,15H2,1-2H3;2-4H,1H3.

What are the key properties of 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 626.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methoxypyridine;6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167599639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).