3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid

C33H34N8O2S — CID 167520537

About 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid (PubChem CID 167520537) has the molecular formula C33H34N8O2S and a molecular weight of 606.76 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
• PubChem CID: 167520537
• Molecular Formula: C33H34N8O2S
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.25
• IUPAC Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc(Nc2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C33H34N8O2S/c1-18-9-28(39-40-30(18)38-32-35-25-5-3-4-6-26(25)44-32)36-27-8-7-23(29(37-27)31(42)43)24-16-34-41(19(24)2)17-33-13-20-10-21(14-33)12-22(11-20)15-33/h3-9,16,20-22H,10-15,17H2,1-2H3,(H,42,43)(H,35,38,40)(H,36,37,39)
• InChIKey: BWPKBVLZJCODCW-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid (CID 167520537) is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid is Cc1cc(Nc2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?

The InChIKey is BWPKBVLZJCODCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2S/c1-18-9-28(39-40-30(18)38-32-35-25-5-3-4-6-26(25)44-32)36-27-8-7-23(29(37-27)31(42)43)24-16-34-41(19(24)2)17-33-13-20-10-21(14-33)12-22(11-20)15-33/h3-9,16,20-22H,10-15,17H2,1-2H3,(H,42,43)(H,35,38,40)(H,36,37,39).

What are the key properties of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 606.76 g/mol, XLogP of 7.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167520537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).