ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate

C27H29F3N6O3 — CID 156555546

About ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate

ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 156555546) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
• PubChem CID: 156555546
• Molecular Formula: C27H29F3N6O3
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.23
• IUPAC Name: ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
• SMILES: CCOC(=O)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1CC
• InChI: InChI=1S/C27H29F3N6O3/c1-5-20-15-35(24-22-21(34(4)26(38)33-24)12-11-19(13-31)32-22)16(3)14-36(20)23(25(37)39-6-2)17-7-9-18(10-8-17)27(28,29)30/h7-12,16,20,23H,5-6,14-15H2,1-4H3/t16-,20+,23?/m0/s1
• InChIKey: WTASLLSBSGISLK-MZRHBZNASA-N
• XLogP: 3.81
• TPSA: 104.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?

The IUPAC name of ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (CID 156555546) is ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.

What is the SMILES notation for ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?

The canonical SMILES for ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1CC.

What is the InChIKey of ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?

The InChIKey is WTASLLSBSGISLK-MZRHBZNASA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-5-20-15-35(24-22-21(34(4)26(38)33-24)12-11-19(13-31)32-22)16(3)14-36(20)23(25(37)39-6-2)17-7-9-18(10-8-17)27(28,29)30/h7-12,16,20,23H,5-6,14-15H2,1-4H3/t16-,20+,23?/m0/s1.

What are the key properties of ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?

ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 542.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 156555546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).