2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne

C116H119F6N25O13S — CID 158762208

About 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne

2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne (PubChem CID 158762208) has the molecular formula C116H119F6N25O13S and a molecular weight of 2217.44 g/mol. Its IUPAC name is 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne
• PubChem CID: 158762208
• Molecular Formula: C116H119F6N25O13S
• Molecular Weight: 2217.44 g/mol
• Exact Mass: 2215.90
• IUPAC Name: 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne
• SMILES: C#CC.COc1cc(Nc2ncc(-c3cnc4cccnn34)o2)cc(OC)c1OC.Cc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3cnc(N4CCN(CCO)CC4)nc3F)C(C)C)n2)cc1C(F)(F)F.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(N4CCCCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(OCCN4CCOCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(N4CCCCC4)cc(N4CCOCC4)c3)o2)cc1
• InChI: InChI=1S/C27H31F4N7O3S.C25H27N5O2.C22H21FN4O3.C21H19FN4O.C18H17N5O4.C3H4/c1-15(2)21(25-34-20(14-42-25)24(41)33-17-5-4-16(3)19(12-17)27(29,30)31)35-23(40)18-13-32-26(36-22(18)28)38-8-6-37(7-9-38)10-11-39;26-17-19-4-6-20(7-5-19)24-18-27-25(32-24)28-21-14-22(29-8-2-1-3-9-29)16-23(15-21)30-10-12-31-13-11-30;23-18-11-19(13-20(12-18)29-10-7-27-5-8-28-9-6-27)26-22-25-15-21(30-22)17-3-1-16(14-24)2-4-17;22-17-10-18(12-19(11-17)26-8-2-1-3-9-26)25-21-24-14-20(27-21)16-6-4-15(13-23)5-7-16;1-24-13-7-11(8-14(25-2)17(13)26-3)22-18-20-10-15(27-18)12-9-19-16-5-4-6-21-23(12)16;1-3-2/h4-5,12-15,21,39H,6-11H2,1-3H3,(H,33,41)(H,35,40);4-7,14-16,18H,1-3,8-13H2,(H,27,28);1-4,11-13,15H,5-10H2,(H,25,26);4-7,10-12,14H,1-3,8-9H2,(H,24,25);4-10H,1-3H3,(H,20,22);1H,2H3/t21-;;;;;/m0...../s1
• InChIKey: IOUXBCHVLCRINU-DHOIFHORSA-N
• XLogP: 21.36
• TPSA: 445.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2217.44
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne?

The IUPAC name of 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne (CID 158762208) is 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne.

What is the SMILES notation for 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne?

The canonical SMILES for 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne is C#CC.COc1cc(Nc2ncc(-c3cnc4cccnn34)o2)cc(OC)c1OC.Cc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3cnc(N4CCN(CCO)CC4)nc3F)C(C)C)n2)cc1C(F)(F)F.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(N4CCCCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(OCCN4CCOCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(N4CCCCC4)cc(N4CCOCC4)c3)o2)cc1.

What is the InChIKey of 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne?

The InChIKey is IOUXBCHVLCRINU-DHOIFHORSA-N. The full InChI is InChI=1S/C27H31F4N7O3S.C25H27N5O2.C22H21FN4O3.C21H19FN4O.C18H17N5O4.C3H4/c1-15(2)21(25-34-20(14-42-25)24(41)33-17-5-4-16(3)19(12-17)27(29,30)31)35-23(40)18-13-32-26(36-22(18)28)38-8-6-37(7-9-38)10-11-39;26-17-19-4-6-20(7-5-19)24-18-27-25(32-24)28-21-14-22(29-8-2-1-3-9-29)16-23(15-21)30-10-12-31-13-11-30;23-18-11-19(13-20(12-18)29-10-7-27-5-8-28-9-6-27)26-22-25-15-21(30-22)17-3-1-16(14-24)2-4-17;22-17-10-18(12-19(11-17)26-8-2-1-3-9-26)25-21-24-14-20(27-21)16-6-4-15(13-23)5-7-16;1-24-13-7-11(8-14(25-2)17(13)26-3)22-18-20-10-15(27-18)12-9-19-16-5-4-6-21-23(12)16;1-3-2/h4-5,12-15,21,39H,6-11H2,1-3H3,(H,33,41)(H,35,40);4-7,14-16,18H,1-3,8-13H2,(H,27,28);1-4,11-13,15H,5-10H2,(H,25,26);4-7,10-12,14H,1-3,8-9H2,(H,24,25);4-10H,1-3H3,(H,20,22);1H,2H3/t21-;;;;;/m0...../s1.

What are the key properties of 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne?

2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne has a molecular weight of 2217.44 g/mol, XLogP of 21.36, 31 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[4-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;prop-1-yne is sourced from PubChem (CID 158762208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).