6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal

C50H64N12O7S2 — CID 167546257

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

6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal (PubChem CID 167546257) has the molecular formula C50H64N12O7S2 and a molecular weight of 1009.27 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal.

Molecular Properties

• Compound Name: 6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal
• PubChem CID: 167546257
• Molecular Formula: C50H64N12O7S2
• Molecular Weight: 1009.27 g/mol
• Exact Mass: 1008.45
• IUPAC Name: 6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal
• SMILES: CC(C)C=O.CC(C)CN=S1(=O)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1.[H]N=S1(=O)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C25H32N6O3S.C21H24N6O3S.C4H8O/c1-18(2)13-29-35(33)9-7-30(8-10-35)23-6-5-19(14-27-23)22-11-21(34-17-25(3,4)32)16-31-24(22)20(12-26)15-28-31;1-21(2,28)14-30-17-9-18(20-16(10-22)12-25-27(20)13-17)15-3-4-19(24-11-15)26-5-7-31(23,29)8-6-26;1-4(2)3-5/h5-6,11,14-16,18,32H,7-10,13,17H2,1-4H3;3-4,9,11-13,23,28H,5-8,14H2,1-2H3;3-4H,1-2H3
• InChIKey: BVFNQFDRWILHLT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 260.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.27
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal (CID 167546257) is 6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal.

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

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

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

The InChIKey is BVFNQFDRWILHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S.C21H24N6O3S.C4H8O/c1-18(2)13-29-35(33)9-7-30(8-10-35)23-6-5-19(14-27-23)22-11-21(34-17-25(3,4)32)16-31-24(22)20(12-26)15-28-31;1-21(2,28)14-30-17-9-18(20-16(10-22)12-25-27(20)13-17)15-3-4-19(24-11-15)26-5-7-31(23,29)8-6-26;1-4(2)3-5/h5-6,11,14-16,18,32H,7-10,13,17H2,1-4H3;3-4,9,11-13,23,28H,5-8,14H2,1-2H3;3-4H,1-2H3.

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

6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal has a molecular weight of 1009.27 g/mol, XLogP of 6.49, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-2-methylpropoxy)-4-[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-(2-hydroxy-2-methylpropoxy)-4-[6-[1-(2-methylpropylimino)-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;2-methylpropanal is sourced from PubChem (CID 167546257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).