2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C123H133FN44O4S6 — CID 158228359

About 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 158228359) has the molecular formula C123H133FN44O4S6 and a molecular weight of 2503.12 g/mol. Its IUPAC name is 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 158228359
• Molecular Formula: C123H133FN44O4S6
• Molecular Weight: 2503.12 g/mol
• Exact Mass: 2500.99
• IUPAC Name: 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C=C(C#N)C(O)c1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1-c1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(CC3CCN(C(=O)c4cnc(F)s4)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(C(=O)C4(C#N)CC4)cc3)n2)CC1.Cc1cc(C)n(C(=O)N2CCC(CCc3nc(Nc4ncc(C#N)s4)cc(N4CCN(C)CC4)n3)CC2)n1
• InChI: InChI=1S/C26H34N10OS.C25H25N9S.C25H24N8OS.C24H24N8OS.C23H26FN9OS2/c1-18-14-19(2)36(32-18)26(37)35-8-6-20(7-9-35)4-5-22-29-23(31-25-28-17-21(16-27)38-25)15-24(30-22)34-12-10-33(3)11-13-34;1-3-23-27-8-9-34(23)19-6-4-18(5-7-19)14-21-29-22(31-25-28-17-20(16-26)35-25)15-24(30-21)33-12-10-32(2)11-13-33;1-32-8-10-33(11-9-32)22-13-21(31-24-28-15-19(14-26)35-24)29-20(30-22)12-17-2-4-18(5-3-17)23(34)25(16-27)6-7-25;1-16(13-25)23(33)18-5-3-17(4-6-18)11-20-28-21(30-24-27-15-19(14-26)34-24)12-22(29-20)32-9-7-31(2)8-10-32;1-31-6-8-32(9-7-31)20-11-19(30-23-27-13-16(12-25)35-23)28-18(29-20)10-15-2-4-33(5-3-15)21(34)17-14-26-22(24)36-17/h14-15,17,20H,4-13H2,1-3H3,(H,28,29,30,31);3-9,15,17H,1,10-14H2,2H3,(H,28,29,30,31);2-5,13,15H,6-12H2,1H3,(H,28,29,30,31);3-6,12,15,23,33H,1,7-11H2,2H3,(H,27,28,29,30);11,13-15H,2-10H2,1H3,(H,27,28,29,30)
• InChIKey: GEBOVRJRRILRPF-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 578.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 33
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.12
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 158228359) is 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=C(C#N)C(O)c1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1-c1ccc(Cc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(CC3CCN(C(=O)c4cnc(F)s4)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(C(=O)C4(C#N)CC4)cc3)n2)CC1.Cc1cc(C)n(C(=O)N2CCC(CCc3nc(Nc4ncc(C#N)s4)cc(N4CCN(C)CC4)n3)CC2)n1.

What is the InChIKey of 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is GEBOVRJRRILRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10OS.C25H25N9S.C25H24N8OS.C24H24N8OS.C23H26FN9OS2/c1-18-14-19(2)36(32-18)26(37)35-8-6-20(7-9-35)4-5-22-29-23(31-25-28-17-21(16-27)38-25)15-24(30-22)34-12-10-33(3)11-13-34;1-3-23-27-8-9-34(23)19-6-4-18(5-7-19)14-21-29-22(31-25-28-17-20(16-26)35-25)15-24(30-21)33-12-10-32(2)11-13-33;1-32-8-10-33(11-9-32)22-13-21(31-24-28-15-19(14-26)35-24)29-20(30-22)12-17-2-4-18(5-3-17)23(34)25(16-27)6-7-25;1-16(13-25)23(33)18-5-3-17(4-6-18)11-20-28-21(30-24-27-15-19(14-26)34-24)12-22(29-20)32-9-7-31(2)8-10-32;1-31-6-8-32(9-7-31)20-11-19(30-23-27-13-16(12-25)35-23)28-18(29-20)10-15-2-4-33(5-3-15)21(34)17-14-26-22(24)36-17/h14-15,17,20H,4-13H2,1-3H3,(H,28,29,30,31);3-9,15,17H,1,10-14H2,2H3,(H,28,29,30,31);2-5,13,15H,6-12H2,1H3,(H,28,29,30,31);3-6,12,15,23,33H,1,7-11H2,2H3,(H,27,28,29,30);11,13-15H,2-10H2,1H3,(H,27,28,29,30).

What are the key properties of 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2503.12 g/mol, XLogP of 16.52, 33 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-(1-cyanocyclopropanecarbonyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-cyano-1-hydroxyprop-2-enyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[2-[1-(3,5-dimethylpyrazole-1-carbonyl)piperidin-4-yl]ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-ethenylimidazol-1-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(2-fluoro-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158228359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).