1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

C28H32FN5O2 — CID 160688053

About 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 160688053) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 160688053
• Molecular Formula: C28H32FN5O2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.25
• IUPAC Name: 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
• SMILES: CCCN(CC)CC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2cc(C)ccc2F)n3C)ccn1
• InChI: InChI=1S/C28H32FN5O2/c1-5-13-34(6-2)18-21(35)15-20-16-23(11-12-30-20)36-22-8-10-27-26(17-22)32-28(33(27)4)31-25-14-19(3)7-9-24(25)29/h7-12,14,16-17H,5-6,13,15,18H2,1-4H3,(H,31,32)
• InChIKey: PIZZTOPBSVQRRA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (CID 160688053) is 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is CCCN(CC)CC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2cc(C)ccc2F)n3C)ccn1.

What is the InChIKey of 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is PIZZTOPBSVQRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-5-13-34(6-2)18-21(35)15-20-16-23(11-12-30-20)36-22-8-10-27-26(17-22)32-28(33(27)4)31-25-14-19(3)7-9-24(25)29/h7-12,14,16-17H,5-6,13,15,18H2,1-4H3,(H,31,32).

What are the key properties of 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 489.60 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 160688053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).