2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C28H33FN8O3 — CID 171525859

About 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171525859) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 171525859
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CC(C)C(C)(F)C(C5CC5N)C4)ncc3C#N)ccc2n(C)c1=O
• InChI: InChI=1S/C28H33FN8O3/c1-15-12-37(13-20(28(15,2)29)19-9-21(19)31)27-33-11-17(10-30)25(35-27)34-18-5-6-22-16(7-18)8-23(26(39)36(22)4)40-14-24(38)32-3/h5-8,11,15,19-21H,9,12-14,31H2,1-4H3,(H,32,38)(H,33,34,35)
• InChIKey: QNKBXPWXNLLIQI-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 151.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 171525859) is 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CC(C)C(C)(F)C(C5CC5N)C4)ncc3C#N)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is QNKBXPWXNLLIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-15-12-37(13-20(28(15,2)29)19-9-21(19)31)27-33-11-17(10-30)25(35-27)34-18-5-6-22-16(7-18)8-23(26(39)36(22)4)40-14-24(38)32-3/h5-8,11,15,19-21H,9,12-14,31H2,1-4H3,(H,32,38)(H,33,34,35).

What are the key properties of 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 548.62 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2-[3-(2-aminocyclopropyl)-4-fluoro-4,5-dimethylpiperidin-1-yl]-5-cyanopyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 171525859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).