2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C122H126F2N40O3S8 — CID 157446011

About 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 157446011) has the molecular formula C122H126F2N40O3S8 and a molecular weight of 2495.16 g/mol. Its IUPAC name is 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 157446011
• Molecular Formula: C122H126F2N40O3S8
• Molecular Weight: 2495.16 g/mol
• Exact Mass: 2492.87
• IUPAC Name: 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C/C=C/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)C4CCSS4)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(-c4cnc(F)s4)cc3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(CC(=O)c4cnccc4F)cc3)n2)CC1
• InChI: InChI=1S/C27H25FN8OS.C25H25N9S.C24H25N7OS.C23H21FN8S2.C23H30N8OS3/c1-35-8-10-36(11-9-35)26-14-25(34-27-31-16-20(15-29)38-27)32-24(33-26)13-19-4-2-18(3-5-19)12-23(37)21-17-30-7-6-22(21)28;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;1-3-4-20(32)18-7-5-17(6-8-18)13-21-27-22(29-24-26-16-19(15-25)33-24)14-23(28-21)31-11-9-30(2)10-12-31;1-31-6-8-32(9-7-31)21-11-20(30-23-27-13-17(12-25)33-23)28-19(29-21)10-15-2-4-16(5-3-15)18-14-26-22(24)34-18;1-29-7-9-30(10-8-29)21-13-20(28-23-25-15-17(14-24)34-23)26-19(27-21)12-16-2-5-31(6-3-16)22(32)18-4-11-33-35-18/h2-7,14,16-17H,8-13H2,1H3,(H,31,32,33,34);3-9,15,17H,1,10-14H2,2H3,(H,28,29,30,31);3-8,14,16H,9-13H2,1-2H3,(H,26,27,28,29);2-5,11,13-14H,6-10H2,1H3,(H,27,28,29,30);13,15-16,18H,2-12H2,1H3,(H,25,26,27,28)/b;;4-3+
• InChIKey: BSFOYOGDBNKNOW-OCUNISPTSA-N
• XLogP: 18.61
• TPSA: 502.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.16
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 157446011) is 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C/C=C/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)C4CCSS4)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(-c4cnc(F)s4)cc3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(CC(=O)c4cnccc4F)cc3)n2)CC1.

What is the InChIKey of 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is BSFOYOGDBNKNOW-OCUNISPTSA-N. The full InChI is InChI=1S/C27H25FN8OS.C25H25N9S.C24H25N7OS.C23H21FN8S2.C23H30N8OS3/c1-35-8-10-36(11-9-35)26-14-25(34-27-31-16-20(15-29)38-27)32-24(33-26)13-19-4-2-18(3-5-19)12-23(37)21-17-30-7-6-22(21)28;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;1-3-4-20(32)18-7-5-17(6-8-18)13-21-27-22(29-24-26-16-19(15-25)33-24)14-23(28-21)31-11-9-30(2)10-12-31;1-31-6-8-32(9-7-31)21-11-20(30-23-27-13-17(12-25)33-23)28-19(29-21)10-15-2-4-16(5-3-15)18-14-26-22(24)34-18;1-29-7-9-30(10-8-29)21-13-20(28-23-25-15-17(14-24)34-23)26-19(27-21)12-16-2-5-31(6-3-16)22(32)18-4-11-33-35-18/h2-7,14,16-17H,8-13H2,1H3,(H,31,32,33,34);3-9,15,17H,1,10-14H2,2H3,(H,28,29,30,31);3-8,14,16H,9-13H2,1-2H3,(H,26,27,28,29);2-5,11,13-14H,6-10H2,1H3,(H,27,28,29,30);13,15-16,18H,2-12H2,1H3,(H,25,26,27,28)/b;;4-3+;;.

What are the key properties of 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2495.16 g/mol, XLogP of 18.61, 34 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[(E)-but-2-enoyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-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-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[[4-(2-fluoro-1,3-thiazol-5-yl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 157446011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).