[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine

C82H85F12N21O6S4 — CID 158377725

About [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine

[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 158377725) has the molecular formula C82H85F12N21O6S4 and a molecular weight of 1816.97 g/mol. Its IUPAC name is [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
• PubChem CID: 158377725
• Molecular Formula: C82H85F12N21O6S4
• Molecular Weight: 1816.97 g/mol
• Exact Mass: 1815.57
• IUPAC Name: [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CN4CCC[C@H]4CO)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CN4CCNCC4)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CN4CCOCC4)s3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H22F3N5O2S.C21H22F3N5OS.C20H21F3N6OS.C20H20F3N5O2S/c1-31-16-8-13(21(22,23)24)7-14(9-16)27-20-25-5-4-18(28-20)19-26-10-17(32-19)11-29-6-2-3-15(29)12-30;1-30-16-10-14(21(22,23)24)9-15(11-16)27-20-25-6-5-18(28-20)19-26-12-17(31-19)13-29-7-3-2-4-8-29;1-30-15-9-13(20(21,22)23)8-14(10-15)27-19-25-3-2-17(28-19)18-26-11-16(31-18)12-29-6-4-24-5-7-29;1-29-15-9-13(20(21,22)23)8-14(10-15)26-19-24-3-2-17(27-19)18-25-11-16(31-18)12-28-4-6-30-7-5-28/h4-5,7-10,15,30H,2-3,6,11-12H2,1H3,(H,25,27,28);5-6,9-12H,2-4,7-8,13H2,1H3,(H,25,27,28);2-3,8-11,24H,4-7,12H2,1H3,(H,25,27,28);2-3,8-11H,4-7,12H2,1H3,(H,24,26,27)/t15-;;;/m0.../s1
• InChIKey: GVKDSKYRCFPIKQ-CFZZCFLMSA-N
• XLogP: 17.66
• TPSA: 294.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.97
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?

The IUPAC name of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 158377725) is [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.

What is the SMILES notation for [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?

The canonical SMILES for [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CN4CCC[C@H]4CO)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CN4CCNCC4)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CN4CCOCC4)s3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?

The InChIKey is GVKDSKYRCFPIKQ-CFZZCFLMSA-N. The full InChI is InChI=1S/C21H22F3N5O2S.C21H22F3N5OS.C20H21F3N6OS.C20H20F3N5O2S/c1-31-16-8-13(21(22,23)24)7-14(9-16)27-20-25-5-4-18(28-20)19-26-10-17(32-19)11-29-6-2-3-15(29)12-30;1-30-16-10-14(21(22,23)24)9-15(11-16)27-20-25-6-5-18(28-20)19-26-12-17(31-19)13-29-7-3-2-4-8-29;1-30-15-9-13(20(21,22)23)8-14(10-15)27-19-25-3-2-17(28-19)18-26-11-16(31-18)12-29-6-4-24-5-7-29;1-29-15-9-13(20(21,22)23)8-14(10-15)26-19-24-3-2-17(27-19)18-25-11-16(31-18)12-28-4-6-30-7-5-28/h4-5,7-10,15,30H,2-3,6,11-12H2,1H3,(H,25,27,28);5-6,9-12H,2-4,7-8,13H2,1H3,(H,25,27,28);2-3,8-11,24H,4-7,12H2,1H3,(H,25,27,28);2-3,8-11H,4-7,12H2,1H3,(H,24,26,27)/t15-;;;/m0.../s1.

What are the key properties of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?

[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 1816.97 g/mol, XLogP of 17.66, 25 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158377725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).