[4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

C59H55F2N12O2S+ — CID 176955230

About [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 176955230) has the molecular formula C59H55F2N12O2S+ and a molecular weight of 1034.23 g/mol. Its IUPAC name is [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 176955230
• Molecular Formula: C59H55F2N12O2S+
• Molecular Weight: 1034.23 g/mol
• Exact Mass: 1033.43
• IUPAC Name: [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ccc(-c3ccc4nccc(Nc5cc(-[n+]6ccc(Nc7ccn8ncnc8c7)c7cc(-c8ccc(C(=O)N9CCN(C)CC9)cc8F)ccc76)c6sc(C(C)(C)C)nc6c5)c4c3)c(F)c2)CC1
• InChI: InChI=1S/C59H54F2N12O2S/c1-59(2,3)58-67-51-32-41(66-49-14-17-62-48-12-8-36(28-44(48)49)42-10-6-38(30-46(42)60)56(74)70-24-20-68(4)21-25-70)33-53(55(51)76-58)72-18-16-50(65-40-15-19-73-54(34-40)63-35-64-73)45-29-37(9-13-52(45)72)43-11-7-39(31-47(43)61)57(75)71-26-22-69(5)23-27-71/h6-19,28-35H,20-27H2,1-5H3,(H,62,66,74)/p+1
• InChIKey: YDRRFHRRCKDXCY-UHFFFAOYSA-O
• XLogP: 10.49
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.23
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (CID 176955230) is [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3ccc4nccc(Nc5cc(-[n+]6ccc(Nc7ccn8ncnc8c7)c7cc(-c8ccc(C(=O)N9CCN(C)CC9)cc8F)ccc76)c6sc(C(C)(C)C)nc6c5)c4c3)c(F)c2)CC1.

What is the InChIKey of [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is YDRRFHRRCKDXCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H54F2N12O2S/c1-59(2,3)58-67-51-32-41(66-49-14-17-62-48-12-8-36(28-44(48)49)42-10-6-38(30-46(42)60)56(74)70-24-20-68(4)21-25-70)33-53(55(51)76-58)72-18-16-50(65-40-15-19-73-54(34-40)63-35-64-73)45-29-37(9-13-52(45)72)43-11-7-39(31-47(43)61)57(75)71-26-22-69(5)23-27-71/h6-19,28-35H,20-27H2,1-5H3,(H,62,66,74)/p+1.

What are the key properties of [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 1034.23 g/mol, XLogP of 10.49, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2-tert-butyl-7-[6-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylamino)quinolin-1-ium-1-yl]-1,3-benzothiazol-5-yl]amino]quinolin-6-yl]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 176955230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).