2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C42H52FN9O3S2 — CID 175572896

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175572896) has the molecular formula C42H52FN9O3S2 and a molecular weight of 814.07 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175572896
• Molecular Formula: C42H52FN9O3S2
• Molecular Weight: 814.07 g/mol
• Exact Mass: 813.36
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCN(C(C)CCCN(c1cc(C)c(Nc2nc3ccccc3s2)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1)N1CCCCC1
• InChI: InChI=1S/C42H52FN9O3S2/c1-6-52(50-23-10-7-11-24-50)30(3)15-12-25-51(37-27-29(2)39(48-47-37)46-41-44-33-17-8-9-18-35(33)56-41)42-45-38(40(53)54)36(57-42)19-14-26-55-34-21-20-31(28-32(34)43)16-13-22-49(4)5/h8-9,17-18,20-21,27-28,30H,6-7,10-12,14-15,19,22-26H2,1-5H3,(H,53,54)(H,44,46,48)
• InChIKey: XMHQSZMXNHIWAF-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 123.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.07
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 175572896) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CCN(C(C)CCCN(c1cc(C)c(Nc2nc3ccccc3s2)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1)N1CCCCC1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is XMHQSZMXNHIWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN9O3S2/c1-6-52(50-23-10-7-11-24-50)30(3)15-12-25-51(37-27-29(2)39(48-47-37)46-41-44-33-17-8-9-18-35(33)56-41)42-45-38(40(53)54)36(57-42)19-14-26-55-34-21-20-31(28-32(34)43)16-13-22-49(4)5/h8-9,17-18,20-21,27-28,30H,6-7,10-12,14-15,19,22-26H2,1-5H3,(H,53,54)(H,44,46,48).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 814.07 g/mol, XLogP of 8.39, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[ethyl(piperidin-1-yl)amino]pentyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175572896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).