[2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate

C28H22FN6O4P — CID 157042669

About [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate

[2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate (PubChem CID 157042669) has the molecular formula C28H22FN6O4P and a molecular weight of 556.49 g/mol. Its IUPAC name is [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 157042669
• Molecular Formula: C28H22FN6O4P
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.14
• IUPAC Name: [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OCn1c(-c2cccc(Nc3ccnc4ccc(F)cc34)c2)nc2ccc(Nc3ccncc3)cc21
• InChI: InChI=1S/C28H22FN6O4P/c29-19-4-6-24-23(15-19)25(10-13-31-24)33-21-3-1-2-18(14-21)28-34-26-7-5-22(32-20-8-11-30-12-9-20)16-27(26)35(28)17-39-40(36,37)38/h1-16H,17H2,(H,30,32)(H,31,33)(H2,36,37,38)
• InChIKey: PWPWDGSAHQAVIT-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 134.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate (CID 157042669) is [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate is O=P(O)(O)OCn1c(-c2cccc(Nc3ccnc4ccc(F)cc34)c2)nc2ccc(Nc3ccncc3)cc21.

What is the InChIKey of [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is PWPWDGSAHQAVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN6O4P/c29-19-4-6-24-23(15-19)25(10-13-31-24)33-21-3-1-2-18(14-21)28-34-26-7-5-22(32-20-8-11-30-12-9-20)16-27(26)35(28)17-39-40(36,37)38/h1-16H,17H2,(H,30,32)(H,31,33)(H2,36,37,38).

What are the key properties of [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate?

[2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 556.49 g/mol, XLogP of 6.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-6-(pyridin-4-ylamino)benzimidazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 157042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).