1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one

C31H32F2N6O3 — CID 66631932

About 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one

1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one (PubChem CID 66631932) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
• PubChem CID: 66631932
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
• SMILES: COc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CC(C)(C)CC3=O)nc3cc(F)cc(F)c23)c1
• InChI: InChI=1S/C31H32F2N6O3/c1-18-29(28-23(33)10-20(32)11-25(28)37-30(18)39-17-31(2,3)13-27(39)40)36-24-12-26(38-5-7-42-8-6-38)35-16-22(24)19-9-21(41-4)15-34-14-19/h9-12,14-16H,5-8,13,17H2,1-4H3,(H,35,36,37)
• InChIKey: WTXQBHJOAWZXPU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

The IUPAC name of 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one (CID 66631932) is 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one.

What is the SMILES notation for 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

The canonical SMILES for 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one is COc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CC(C)(C)CC3=O)nc3cc(F)cc(F)c23)c1.

What is the InChIKey of 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

The InChIKey is WTXQBHJOAWZXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-18-29(28-23(33)10-20(32)11-25(28)37-30(18)39-17-31(2,3)13-27(39)40)36-24-12-26(38-5-7-42-8-6-38)35-16-22(24)19-9-21(41-4)15-34-14-19/h9-12,14-16H,5-8,13,17H2,1-4H3,(H,35,36,37).

What are the key properties of 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 574.63 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,7-difluoro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 66631932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).