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

C30H26F2N6O3S — CID 66632153

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

5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine (PubChem CID 66632153) has the molecular formula C30H26F2N6O3S and a molecular weight of 588.64 g/mol. Its IUPAC name is 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 66632153
• Molecular Formula: C30H26F2N6O3S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.18
• IUPAC Name: 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncc(S(C)(=O)=O)c1
• InChI: InChI=1S/C30H26F2N6O3S/c1-18-29(24-5-3-4-6-34-24)37-26-13-20(31)12-23(32)28(26)30(18)36-25-14-27(38-7-9-41-10-8-38)35-17-22(25)19-11-21(16-33-15-19)42(2,39)40/h3-6,11-17H,7-10H2,1-2H3,(H,35,36,37)
• InChIKey: HTYAALWOKRCJBR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine (CID 66632153) is 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine.

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

The canonical SMILES for 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncc(S(C)(=O)=O)c1.

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

The InChIKey is HTYAALWOKRCJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O3S/c1-18-29(24-5-3-4-6-34-24)37-26-13-20(31)12-23(32)28(26)30(18)36-25-14-27(38-7-9-41-10-8-38)35-17-22(25)19-11-21(16-33-15-19)42(2,39)40/h3-6,11-17H,7-10H2,1-2H3,(H,35,36,37).

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

5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 588.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-3-methyl-N-[5-(5-methylsulfonyl-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 66632153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).