4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

C94H120N22O2S4 — CID 158100756

About 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 158100756) has the molecular formula C94H120N22O2S4 and a molecular weight of 1718.41 g/mol. Its IUPAC name is 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
• PubChem CID: 158100756
• Molecular Formula: C94H120N22O2S4
• Molecular Weight: 1718.41 g/mol
• Exact Mass: 1716.88
• IUPAC Name: 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC(N5CCCCC5)CC4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC(O)CC4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCN(C)CC4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CNC4CCC(O)CC4)s3)n2)c1
• InChI: InChI=1S/C27H36N6S.C23H29N5OS.C22H28N6S.C22H27N5OS/c1-19-15-20(2)17-22(16-19)30-27-28-10-7-24(31-27)26-29-21(3)25(34-26)18-32-13-8-23(9-14-32)33-11-5-4-6-12-33;1-14-10-15(2)12-18(11-14)27-23-24-9-8-20(28-23)22-26-16(3)21(30-22)13-25-17-4-6-19(29)7-5-17;1-15-11-16(2)13-18(12-15)25-22-23-6-5-19(26-22)21-24-17(3)20(29-21)14-28-9-7-27(4)8-10-28;1-14-10-15(2)12-17(11-14)25-22-23-7-4-19(26-22)21-24-16(3)20(29-21)13-27-8-5-18(28)6-9-27/h7,10,15-17,23H,4-6,8-9,11-14,18H2,1-3H3,(H,28,30,31);8-12,17,19,25,29H,4-7,13H2,1-3H3,(H,24,27,28);5-6,11-13H,7-10,14H2,1-4H3,(H,23,25,26);4,7,10-12,18,28H,5-6,8-9,13H2,1-3H3,(H,23,25,26)
• InChIKey: FPFMFQJVYTWPMA-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 271.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1718.41
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?

The IUPAC name of 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 158100756) is 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC(N5CCCCC5)CC4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCC(O)CC4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CN4CCN(C)CC4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CNC4CCC(O)CC4)s3)n2)c1.

What is the InChIKey of 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?

The InChIKey is FPFMFQJVYTWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6S.C23H29N5OS.C22H28N6S.C22H27N5OS/c1-19-15-20(2)17-22(16-19)30-27-28-10-7-24(31-27)26-29-21(3)25(34-26)18-32-13-8-23(9-14-32)33-11-5-4-6-12-33;1-14-10-15(2)12-18(11-14)27-23-24-9-8-20(28-23)22-26-16(3)21(30-22)13-25-17-4-6-19(29)7-5-17;1-15-11-16(2)13-18(12-15)25-22-23-6-5-19(26-22)21-24-17(3)20(29-21)14-28-9-7-27(4)8-10-28;1-14-10-15(2)12-17(11-14)25-22-23-7-4-19(26-22)21-24-16(3)20(29-21)13-27-8-5-18(28)6-9-27/h7,10,15-17,23H,4-6,8-9,11-14,18H2,1-3H3,(H,28,30,31);8-12,17,19,25,29H,4-7,13H2,1-3H3,(H,24,27,28);5-6,11-13H,7-10,14H2,1-4H3,(H,23,25,26);4,7,10-12,18,28H,5-6,8-9,13H2,1-3H3,(H,23,25,26).

What are the key properties of 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?

4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 1718.41 g/mol, XLogP of 18.62, 22 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]cyclohexan-1-ol;1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-4-ol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158100756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).