6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C56H78N12O7S — CID 171604517

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 171604517) has the molecular formula C56H78N12O7S and a molecular weight of 1063.38 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 171604517
• Molecular Formula: C56H78N12O7S
• Molecular Weight: 1063.38 g/mol
• Exact Mass: 1062.58
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CCCOCCOCCOCCOCc1cn(CCCCCN(c2cc(C)c(Nc3nc4ccccc4s3)nn2)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nn1
• InChI: InChI=1S/C56H78N12O7S/c1-8-21-71-23-24-72-25-26-73-27-28-74-32-42-31-66(64-61-42)18-12-9-13-19-67(48-29-40(2)50(63-62-48)60-52-58-45-14-10-11-15-46(45)76-52)47-17-16-43(49(59-47)51(69)70)44-30-57-68(41(44)3)39-55-34-53(4)33-54(5,35-55)37-56(36-53,38-55)75-22-20-65(6)7/h10-11,14-17,29-31H,8-9,12-13,18-28,32-39H2,1-7H3,(H,69,70)(H,58,60,63)
• InChIKey: ORPBHMVCKAUPJL-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 202.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.38
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 171604517) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CCCOCCOCCOCCOCc1cn(CCCCCN(c2cc(C)c(Nc3nc4ccccc4s3)nn2)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nn1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ORPBHMVCKAUPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N12O7S/c1-8-21-71-23-24-72-25-26-73-27-28-74-32-42-31-66(64-61-42)18-12-9-13-19-67(48-29-40(2)50(63-62-48)60-52-58-45-14-10-11-15-46(45)76-52)47-17-16-43(49(59-47)51(69)70)44-30-57-68(41(44)3)39-55-34-53(4)33-54(5,35-55)37-56(36-53,38-55)75-22-20-65(6)7/h10-11,14-17,29-31H,8-9,12-13,18-28,32-39H2,1-7H3,(H,69,70)(H,58,60,63).

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1063.38 g/mol, XLogP of 9.68, 31 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171604517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).