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

C27H31FN8O — CID 171522679

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

2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 171522679) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• PubChem CID: 171522679
• Molecular Formula: C27H31FN8O
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
• SMILES: CN(C)CCn1c(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)nc2ccccc21
• InChI: InChI=1S/C27H31FN8O/c1-35(2)16-17-36-22-8-4-3-7-20(22)33-24(36)10-13-29-14-11-25-34-26-23(37-25)9-15-31-27(26)32-18-21-19(28)6-5-12-30-21/h3-9,12,15,29H,10-11,13-14,16-18H2,1-2H3,(H,31,32)
• InChIKey: PZNWFZJAIVPLHD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 96.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.66
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 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?

The IUPAC name of 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 171522679) is 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

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

The canonical SMILES for 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is CN(C)CCn1c(CCNCCc2nc3c(NCc4ncccc4F)nccc3o2)nc2ccccc21.

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

The InChIKey is PZNWFZJAIVPLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-35(2)16-17-36-22-8-4-3-7-20(22)33-24(36)10-13-29-14-11-25-34-26-23(37-25)9-15-31-27(26)32-18-21-19(28)6-5-12-30-21/h3-9,12,15,29H,10-11,13-14,16-18H2,1-2H3,(H,31,32).

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

2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 502.60 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 171522679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).