2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C28H36ClN7O3 — CID 135137496

About 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 135137496) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 135137496
• Molecular Formula: C28H36ClN7O3
• Molecular Weight: 554.10 g/mol
• Exact Mass: 553.26
• IUPAC Name: 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCC(C)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C28H36ClN7O3/c1-18-6-10-35(11-7-18)21-8-12-36(13-9-21)28-31-16-22(29)26(33-28)32-20-4-5-23-19(14-20)15-24(27(38)34(23)3)39-17-25(37)30-2/h4-5,14-16,18,21H,6-13,17H2,1-3H3,(H,30,37)(H,31,32,33)
• InChIKey: MWHYFIAEBFEGBE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.10
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 135137496) is 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCC(C)CC5)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is MWHYFIAEBFEGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-18-6-10-35(11-7-18)21-8-12-36(13-9-21)28-31-16-22(29)26(33-28)32-20-4-5-23-19(14-20)15-24(27(38)34(23)3)39-17-25(37)30-2/h4-5,14-16,18,21H,6-13,17H2,1-3H3,(H,30,37)(H,31,32,33).

What are the key properties of 2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 554.10 g/mol, XLogP of 3.55, 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-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 135137496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).