ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H25F3N6O4S — CID 87088380

About ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87088380) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87088380
• Molecular Formula: C24H25F3N6O4S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.16
• IUPAC Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(-c3ccc(NC(=O)C(F)(F)F)cc3)cc(N3CCC(O)CC3)n2)nc1C
• InChI: InChI=1S/C24H25F3N6O4S/c1-3-37-20(35)19-13(2)28-23(38-19)32-22-30-17(12-18(31-22)33-10-8-16(34)9-11-33)14-4-6-15(7-5-14)29-21(36)24(25,26)27/h4-7,12,16,34H,3,8-11H2,1-2H3,(H,29,36)(H,28,30,31,32)
• InChIKey: JCVSPOBBIYZWAD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87088380) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(-c3ccc(NC(=O)C(F)(F)F)cc3)cc(N3CCC(O)CC3)n2)nc1C.

What is the InChIKey of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is JCVSPOBBIYZWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c1-3-37-20(35)19-13(2)28-23(38-19)32-22-30-17(12-18(31-22)33-10-8-16(34)9-11-33)14-4-6-15(7-5-14)29-21(36)24(25,26)27/h4-7,12,16,34H,3,8-11H2,1-2H3,(H,29,36)(H,28,30,31,32).

What are the key properties of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).