N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C36H37F2N5O3S — CID 91515210

About N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 91515210) has the molecular formula C36H37F2N5O3S and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 91515210
• Molecular Formula: C36H37F2N5O3S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.26
• IUPAC Name: N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CC(C)(C)C)C2)cnc1-c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C36H37F2N5O3S/c1-22-33(29-8-6-7-13-39-29)41-30-17-24(37)16-28(38)32(30)34(22)42-31-18-25(43-14-15-46-26(21-43)19-36(2,3)4)20-40-35(31)23-9-11-27(12-10-23)47(5,44)45/h6-13,16-18,20,26H,14-15,19,21H2,1-5H3,(H,41,42)
• InChIKey: WNKNWPFEKVQXAW-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The IUPAC name of N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 91515210) is N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

What is the SMILES notation for N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The canonical SMILES for N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CC(C)(C)C)C2)cnc1-c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The InChIKey is WNKNWPFEKVQXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O3S/c1-22-33(29-8-6-7-13-39-29)41-30-17-24(37)16-28(38)32(30)34(22)42-31-18-25(43-14-15-46-26(21-43)19-36(2,3)4)20-40-35(31)23-9-11-27(12-10-23)47(5,44)45/h6-13,16-18,20,26H,14-15,19,21H2,1-5H3,(H,41,42).

What are the key properties of N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 657.79 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,2-dimethylpropyl)morpholin-4-yl]-2-(4-methylsulfonylphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 91515210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).