ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C25H27F3N8O4S — CID 172679871

About ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 172679871) has the molecular formula C25H27F3N8O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 172679871
• Molecular Formula: C25H27F3N8O4S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.18
• IUPAC Name: ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1sc(Nc2nc(NCc3ccc(C#N)cc3)cc(N3CCNCC3)n2)nc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N8O2S.C2HF3O2/c1-3-33-21(32)20-15(2)27-23(34-20)30-22-28-18(12-19(29-22)31-10-8-25-9-11-31)26-14-17-6-4-16(13-24)5-7-17;3-2(4,5)1(6)7/h4-7,12,25H,3,8-11,14H2,1-2H3,(H2,26,27,28,29,30);(H,6,7)
• InChIKey: AGBXORWVSYSLKB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 165.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 172679871) is ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1sc(Nc2nc(NCc3ccc(C#N)cc3)cc(N3CCNCC3)n2)nc1C.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is AGBXORWVSYSLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S.C2HF3O2/c1-3-33-21(32)20-15(2)27-23(34-20)30-22-28-18(12-19(29-22)31-10-8-25-9-11-31)26-14-17-6-4-16(13-24)5-7-17;3-2(4,5)1(6)7/h4-7,12,25H,3,8-11,14H2,1-2H3,(H2,26,27,28,29,30);(H,6,7).

What are the key properties of ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 592.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(4-cyanophenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172679871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).