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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C118H128F2N38O4S8 — CID 161493537

About 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 161493537) has the molecular formula C118H128F2N38O4S8 and a molecular weight of 2437.12 g/mol. Its IUPAC name is 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 161493537
• Molecular Formula: C118H128F2N38O4S8
• Molecular Weight: 2437.12 g/mol
• Exact Mass: 2434.87
• IUPAC Name: 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C=CC(=O)CCCCc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1.CC(C)=CC(=O)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.C25H27N7OS.C23H21FN8S2.C23H30N8OS3.C20H25N7OS/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;1-17(2)12-21(33)19-6-4-18(5-7-19)13-22-28-23(30-25-27-16-20(15-26)34-25)14-24(29-22)32-10-8-31(3)9-11-32;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;1-3-15(28)6-4-5-7-17-23-18(25-20-22-14-16(13-21)29-20)12-19(24-17)27-10-8-26(2)9-11-27/h2-7,14,16-17H,8-13H2,1H3,(H,31,32,33,34);4-7,12,14,16H,8-11,13H2,1-3H3,(H,27,28,29,30);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);3,12,14H,1,4-11H2,2H3,(H,22,23,24,25)
• InChIKey: WFXGTIVSJSGVAL-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 502.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 36
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2437.12
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 161493537) is 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=CC(=O)CCCCc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1.CC(C)=CC(=O)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-[[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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is WFXGTIVSJSGVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8OS.C25H27N7OS.C23H21FN8S2.C23H30N8OS3.C20H25N7OS/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;1-17(2)12-21(33)19-6-4-18(5-7-19)13-22-28-23(30-25-27-16-20(15-26)34-25)14-24(29-22)32-10-8-31(3)9-11-32;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;1-3-15(28)6-4-5-7-17-23-18(25-20-22-14-16(13-21)29-20)12-19(24-17)27-10-8-26(2)9-11-27/h2-7,14,16-17H,8-13H2,1H3,(H,31,32,33,34);4-7,12,14,16H,8-11,13H2,1-3H3,(H,27,28,29,30);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);3,12,14H,1,4-11H2,2H3,(H,22,23,24,25).

What are the key properties of 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2437.12 g/mol, XLogP of 18.05, 36 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(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-(3-methylbut-2-enoyl)phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(5-oxohept-6-enyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 161493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).