methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate

C26H30F2N6O3 — CID 59631555

About methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate

methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 59631555) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 59631555
• Molecular Formula: C26H30F2N6O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Nc3cncc(N4CCOCC4)c3)c2C)C[C@H]1C
• InChI: InChI=1S/C26H30F2N6O3/c1-16-15-33(4-5-34(16)26(35)36-3)25-17(2)24(23-21(28)10-18(27)11-22(23)31-25)30-19-12-20(14-29-13-19)32-6-8-37-9-7-32/h10-14,16H,4-9,15H2,1-3H3,(H,30,31)/t16-/m1/s1
• InChIKey: FLXGYUYSHNBOAU-MRXNPFEDSA-N
• XLogP: 4.07
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate (CID 59631555) is methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate is COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Nc3cncc(N4CCOCC4)c3)c2C)C[C@H]1C.

What is the InChIKey of methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is FLXGYUYSHNBOAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-16-15-33(4-5-34(16)26(35)36-3)25-17(2)24(23-21(28)10-18(27)11-22(23)31-25)30-19-12-20(14-29-13-19)32-6-8-37-9-7-32/h10-14,16H,4-9,15H2,1-3H3,(H,30,31)/t16-/m1/s1.

What are the key properties of methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate?

methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59631555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).