2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C25H31ClN6O4 — CID 135137589

About 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 135137589) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 135137589
• Molecular Formula: C25H31ClN6O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)cc(OC)c2n(C)c1=O
• InChI: InChI=1S/C25H31ClN6O4/c1-14-6-15(2)12-32(11-14)25-28-10-18(26)23(30-25)29-17-7-16-8-20(36-13-21(33)27-3)24(34)31(4)22(16)19(9-17)35-5/h7-10,14-15H,6,11-13H2,1-5H3,(H,27,33)(H,28,29,30)/t14-,15+
• InChIKey: AIVBFLKFTLQDJX-GASCZTMLSA-N
• XLogP: 3.34
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 135137589) is 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)cc(OC)c2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is AIVBFLKFTLQDJX-GASCZTMLSA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-14-6-15(2)12-32(11-14)25-28-10-18(26)23(30-25)29-17-7-16-8-20(36-13-21(33)27-3)24(34)31(4)22(16)19(9-17)35-5/h7-10,14-15H,6,11-13H2,1-5H3,(H,27,33)(H,28,29,30)/t14-,15+.

What are the key properties of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 515.01 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 135137589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).