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

C41H51FN10O3S2 — CID 155592245

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592245) has the molecular formula C41H51FN10O3S2 and a molecular weight of 815.06 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592245
• Molecular Formula: C41H51FN10O3S2
• Molecular Weight: 815.06 g/mol
• Exact Mass: 814.36
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(CCCCNCCN2CCN(C)CC2)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C41H51FN10O3S2/c1-29-27-36(47-48-38(29)46-40-44-32-12-5-6-13-34(32)56-40)52(20-8-7-17-43-18-21-51-24-22-50(4)23-25-51)41-45-37(39(53)54)35(57-41)14-10-26-55-33-16-15-30(28-31(33)42)11-9-19-49(2)3/h5-6,12-13,15-16,27-28,43H,7-8,10,14,17-26H2,1-4H3,(H,53,54)(H,44,46,48)
• InChIKey: SHUFEYPELSHYSZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 135.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592245) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(CCCCNCCN2CCN(C)CC2)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1.

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

The InChIKey is SHUFEYPELSHYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FN10O3S2/c1-29-27-36(47-48-38(29)46-40-44-32-12-5-6-13-34(32)56-40)52(20-8-7-17-43-18-21-51-24-22-50(4)23-25-51)41-45-37(39(53)54)35(57-41)14-10-26-55-33-16-15-30(28-31(33)42)11-9-19-49(2)3/h5-6,12-13,15-16,27-28,43H,7-8,10,14,17-26H2,1-4H3,(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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]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-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 815.06 g/mol, XLogP of 6.11, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[2-(4-methylpiperazin-1-yl)ethylamino]butyl]amino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).