3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide

C100H87FN20O4S2 — CID 159123229

About 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide

3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide (PubChem CID 159123229) has the molecular formula C100H87FN20O4S2 and a molecular weight of 1716.06 g/mol. Its IUPAC name is 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide
• PubChem CID: 159123229
• Molecular Formula: C100H87FN20O4S2
• Molecular Weight: 1716.06 g/mol
• Exact Mass: 1714.66
• IUPAC Name: 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide
• SMILES: CC(C)(C)c1nc(Nc2cc(C#Cc3cccc(C(N)=NO)c3)c3ccccc3n2)cs1.CCC(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(Nc3csc(N)n3)nc3ccccc23)c1.NC(=NO)c1cccc(C#Cc2cc(Nc3ccc(F)cc3)nc3ccccc23)c1.NC(=NO)c1cccc(C#Cc2cc(Nc3ncccn3)nc3ccccc23)c1
• InChI: InChI=1S/C29H31N5OS.C25H23N5OS.C24H17FN4O.C22H16N6O/c1-4-20(5-2)14-15-31-28(35)23-11-10-19(3)21(16-23)12-13-22-17-26(33-27-18-36-29(30)34-27)32-25-9-7-6-8-24(22)25;1-25(2,3)24-29-22(15-32-24)28-21-14-17(19-9-4-5-10-20(19)27-21)12-11-16-7-6-8-18(13-16)23(26)30-31;25-19-10-12-20(13-11-19)27-23-15-17(21-6-1-2-7-22(21)28-23)9-8-16-4-3-5-18(14-16)24(26)29-30;23-21(28-29)17-6-3-5-15(13-17)9-10-16-14-20(27-22-24-11-4-12-25-22)26-19-8-2-1-7-18(16)19/h6-11,16-18,20H,4-5,14-15H2,1-3H3,(H2,30,34)(H,31,35)(H,32,33);4-10,13-15,31H,1-3H3,(H2,26,30)(H,27,28);1-7,10-15,30H,(H2,26,29)(H,27,28);1-8,11-14,29H,(H2,23,28)(H,24,25,26,27)
• InChIKey: KFYOPNCXVBWWEQ-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 382.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.06
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide?

The IUPAC name of 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide (CID 159123229) is 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide.

What is the SMILES notation for 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide?

The canonical SMILES for 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide is CC(C)(C)c1nc(Nc2cc(C#Cc3cccc(C(N)=NO)c3)c3ccccc3n2)cs1.CCC(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(Nc3csc(N)n3)nc3ccccc23)c1.NC(=NO)c1cccc(C#Cc2cc(Nc3ccc(F)cc3)nc3ccccc23)c1.NC(=NO)c1cccc(C#Cc2cc(Nc3ncccn3)nc3ccccc23)c1.

What is the InChIKey of 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide?

The InChIKey is KFYOPNCXVBWWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5OS.C25H23N5OS.C24H17FN4O.C22H16N6O/c1-4-20(5-2)14-15-31-28(35)23-11-10-19(3)21(16-23)12-13-22-17-26(33-27-18-36-29(30)34-27)32-25-9-7-6-8-24(22)25;1-25(2,3)24-29-22(15-32-24)28-21-14-17(19-9-4-5-10-20(19)27-21)12-11-16-7-6-8-18(13-16)23(26)30-31;25-19-10-12-20(13-11-19)27-23-15-17(21-6-1-2-7-22(21)28-23)9-8-16-4-3-5-18(14-16)24(26)29-30;23-21(28-29)17-6-3-5-15(13-17)9-10-16-14-20(27-22-24-11-4-12-25-22)26-19-8-2-1-7-18(16)19/h6-11,16-18,20H,4-5,14-15H2,1-3H3,(H2,30,34)(H,31,35)(H,32,33);4-10,13-15,31H,1-3H3,(H2,26,30)(H,27,28);1-7,10-15,30H,(H2,26,29)(H,27,28);1-8,11-14,29H,(H2,23,28)(H,24,25,26,27).

What are the key properties of 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide?

3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide has a molecular weight of 1716.06 g/mol, XLogP of 19.38, 17 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2-amino-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N-(3-ethylpentyl)-4-methylbenzamide;3-[2-[2-[(2-tert-butyl-1,3-thiazol-4-yl)amino]quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;3-[2-[2-(4-fluoroanilino)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide;N'-hydroxy-3-[2-[2-(pyrimidin-2-ylamino)quinolin-4-yl]ethynyl]benzenecarboximidamide is sourced from PubChem (CID 159123229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).