tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate

C28H34F2N6O3 — CID 66632437

About tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate (PubChem CID 66632437) has the molecular formula C28H34F2N6O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
• PubChem CID: 66632437
• Molecular Formula: C28H34F2N6O3
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
• SMILES: Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cccc(N2CCOCC2)n1
• InChI: InChI=1S/C28H34F2N6O3/c1-18-25(33-22-6-5-7-23(32-22)34-12-14-38-15-13-34)24-20(30)16-19(29)17-21(24)31-26(18)35-8-10-36(11-9-35)27(37)39-28(2,3)4/h5-7,16-17H,8-15H2,1-4H3,(H,31,32,33)
• InChIKey: KNVKDDCKXDYAMV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate (CID 66632437) is tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cccc(N2CCOCC2)n1.

What is the InChIKey of tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?

The InChIKey is KNVKDDCKXDYAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3/c1-18-25(33-22-6-5-7-23(32-22)34-12-14-38-15-13-34)24-20(30)16-19(29)17-21(24)31-26(18)35-8-10-36(11-9-35)27(37)39-28(2,3)4/h5-7,16-17H,8-15H2,1-4H3,(H,31,32,33).

What are the key properties of tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66632437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).