N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline

C27H26FN7O — CID 166923394

About N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline

N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline (PubChem CID 166923394) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline.

Molecular Properties

• Compound Name: N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline
• PubChem CID: 166923394
• Molecular Formula: C27H26FN7O
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline
• SMILES: Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(O[C@@H](C)CN)nc3c2)n1
• InChI: InChI=1S/C27H26FN7O/c1-16-6-5-9-22(32-16)27-26(34-24(35-27)14-30-20-8-4-3-7-19(20)28)18-10-11-21-23(12-18)33-25(15-31-21)36-17(2)13-29/h3-12,15,17,30H,13-14,29H2,1-2H3,(H,34,35)/t17-/m0/s1
• InChIKey: OERVHZRSPTUOBO-KRWDZBQOSA-N
• XLogP: 4.87
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?

The IUPAC name of N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline (CID 166923394) is N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline.

What is the SMILES notation for N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?

The canonical SMILES for N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline is Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(O[C@@H](C)CN)nc3c2)n1.

What is the InChIKey of N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?

The InChIKey is OERVHZRSPTUOBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-16-6-5-9-22(32-16)27-26(34-24(35-27)14-30-20-8-4-3-7-19(20)28)18-10-11-21-23(12-18)33-25(15-31-21)36-17(2)13-29/h3-12,15,17,30H,13-14,29H2,1-2H3,(H,34,35)/t17-/m0/s1.

What are the key properties of N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?

N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline has a molecular weight of 483.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[(2S)-1-aminopropan-2-yl]oxyquinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline is sourced from PubChem (CID 166923394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).