N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C28H32FN7O2 — CID 171522700

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 171522700) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• PubChem CID: 171522700
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• SMILES: CC(C)OCCn1c(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)nc2ccccc21
• InChI: InChI=1S/C28H32FN7O2/c1-19(2)37-17-16-36-23-8-4-3-7-21(23)34-25(36)10-13-30-14-11-26-35-27-24(38-26)9-15-32-28(27)33-18-22-20(29)6-5-12-31-22/h3-9,12,15,19,30H,10-11,13-14,16-18H2,1-2H3,(H,32,33)
• InChIKey: CIHRKGPOADKPHZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 171522700) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is CC(C)OCCn1c(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)nc2ccccc21.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?

The InChIKey is CIHRKGPOADKPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-19(2)37-17-16-36-23-8-4-3-7-21(23)34-25(36)10-13-30-14-11-26-35-27-24(38-26)9-15-32-28(27)33-18-22-20(29)6-5-12-31-22/h3-9,12,15,19,30H,10-11,13-14,16-18H2,1-2H3,(H,32,33).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 517.61 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 171522700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).