2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide

C123H119FN30O11S9 — CID 157087518

About 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide

2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide (PubChem CID 157087518) has the molecular formula C123H119FN30O11S9 and a molecular weight of 2501.10 g/mol. Its IUPAC name is 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide
• PubChem CID: 157087518
• Molecular Formula: C123H119FN30O11S9
• Molecular Weight: 2501.10 g/mol
• Exact Mass: 2498.71
• IUPAC Name: 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide
• SMILES: C=C(C(=O)N(C)C)C(O)c1ccc(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.C=Cc1nccn1-c1ccc(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(Oc3ccc(CC(=O)c4cccnc4F)cc3)n2)s1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)s1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(Sc3ccc(CC(=O)C4CCSS4)cc3)n2)s1
• InChI: InChI=1S/C26H21FN6O3S.C25H30N6O3S.C24H25N7OS.C24H20N6O2S2.C24H23N5O2S4/c27-25-21(2-1-7-29-25)22(34)12-17-3-5-19(6-4-17)36-24-14-18(33-8-10-35-11-9-33)13-23(31-24)32-26-30-16-20(15-28)37-26;1-16-13-22(29-28-16)26-21-14-19(31-9-11-34-12-10-31)15-23(27-21)35-20-7-5-18(6-8-20)24(32)17(2)25(33)30(3)4;1-3-23-25-8-9-31(23)18-4-6-20(7-5-18)33-24-16-19(30-10-12-32-13-11-30)15-21(27-24)26-22-14-17(2)28-29-22;25-13-19-14-27-23(34-19)29-20-11-17(30-7-9-32-10-8-30)12-21(28-20)33-18-3-1-16(2-4-18)22(31)24(15-26)5-6-24;25-14-19-15-26-24(34-19)28-22-12-17(29-6-8-31-9-7-29)13-23(27-22)33-18-3-1-16(2-4-18)11-20(30)21-5-10-32-35-21/h1-7,13-14,16H,8-12H2,(H,30,31,32);5-8,13-15,24,32H,2,9-12H2,1,3-4H3,(H2,26,27,28,29);3-9,14-16H,1,10-13H2,2H3,(H2,26,27,28,29);1-4,11-12,14H,5-10H2,(H,27,28,29);1-4,12-13,15,21H,5-11H2,(H,26,27,28)
• InChIKey: AEGNXJXROHIXPJ-UHFFFAOYSA-N
• XLogP: 22.97
• TPSA: 509.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 38
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2501.10
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide?

The IUPAC name of 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide (CID 157087518) is 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide is C=C(C(=O)N(C)C)C(O)c1ccc(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.C=Cc1nccn1-c1ccc(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(Oc3ccc(CC(=O)c4cccnc4F)cc3)n2)s1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)s1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(Sc3ccc(CC(=O)C4CCSS4)cc3)n2)s1.

What is the InChIKey of 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide?

The InChIKey is AEGNXJXROHIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S.C25H30N6O3S.C24H25N7OS.C24H20N6O2S2.C24H23N5O2S4/c27-25-21(2-1-7-29-25)22(34)12-17-3-5-19(6-4-17)36-24-14-18(33-8-10-35-11-9-33)13-23(31-24)32-26-30-16-20(15-28)37-26;1-16-13-22(29-28-16)26-21-14-19(31-9-11-34-12-10-31)15-23(27-21)35-20-7-5-18(6-8-20)24(32)17(2)25(33)30(3)4;1-3-23-25-8-9-31(23)18-4-6-20(7-5-18)33-24-16-19(30-10-12-32-13-11-30)15-21(27-24)26-22-14-17(2)28-29-22;25-13-19-14-27-23(34-19)29-20-11-17(30-7-9-32-10-8-30)12-21(28-20)33-18-3-1-16(2-4-18)22(31)24(15-26)5-6-24;25-14-19-15-26-24(34-19)28-22-12-17(29-6-8-31-9-7-29)13-23(27-22)33-18-3-1-16(2-4-18)11-20(30)21-5-10-32-35-21/h1-7,13-14,16H,8-12H2,(H,30,31,32);5-8,13-15,24,32H,2,9-12H2,1,3-4H3,(H2,26,27,28,29);3-9,14-16H,1,10-13H2,2H3,(H2,26,27,28,29);1-4,11-12,14H,5-10H2,(H,27,28,29);1-4,12-13,15,21H,5-11H2,(H,26,27,28).

What are the key properties of 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide?

2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide has a molecular weight of 2501.10 g/mol, XLogP of 22.97, 38 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-[2-(dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[hydroxy-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]phenyl]methyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 157087518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).