6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

C31H26FN7 — CID 157043355

About 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (PubChem CID 157043355) has the molecular formula C31H26FN7 and a molecular weight of 515.60 g/mol. Its IUPAC name is 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
• PubChem CID: 157043355
• Molecular Formula: C31H26FN7
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.22
• IUPAC Name: 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
• SMILES: Cc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(N7CC(F)C7)cc56)cc4)[nH]c3c2)ccn1
• InChI: InChI=1S/C31H26FN7/c1-19-14-24(10-12-33-19)35-23-6-8-29-30(15-23)38-31(37-29)20-2-4-22(5-3-20)36-28-11-13-34-27-9-7-25(16-26(27)28)39-17-21(32)18-39/h2-16,21H,17-18H2,1H3,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: RUSWNPSLXNMWSK-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?

The IUPAC name of 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (CID 157043355) is 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.

What is the SMILES notation for 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?

The canonical SMILES for 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is Cc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(N7CC(F)C7)cc56)cc4)[nH]c3c2)ccn1.

What is the InChIKey of 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?

The InChIKey is RUSWNPSLXNMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7/c1-19-14-24(10-12-33-19)35-23-6-8-29-30(15-23)38-31(37-29)20-2-4-22(5-3-20)36-28-11-13-34-27-9-7-25(16-26(27)28)39-17-21(32)18-39/h2-16,21H,17-18H2,1H3,(H,33,35)(H,34,36)(H,37,38).

What are the key properties of 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine?

6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine has a molecular weight of 515.60 g/mol, XLogP of 7.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is sourced from PubChem (CID 157043355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).