1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C30H30FN5O3S — CID 159574531

About 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 159574531) has the molecular formula C30H30FN5O3S and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• PubChem CID: 159574531
• Molecular Formula: C30H30FN5O3S
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.21
• IUPAC Name: 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• SMILES: CC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CC(N)C6)cn5)sc34)c(F)c2)C1
• InChI: InChI=1S/C30H30FN5O3S/c1-18(37)36-14-21(15-36)9-23(38)8-19-3-5-27(24(31)10-19)39-28-6-7-33-26-11-29(40-30(26)28)25-4-2-20(12-34-25)13-35-16-22(32)17-35/h2-7,10-12,21-22H,8-9,13-17,32H2,1H3
• InChIKey: ULCMSCZKUNYDRA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The IUPAC name of 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 159574531) is 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

What is the SMILES notation for 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The canonical SMILES for 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CC(N)C6)cn5)sc34)c(F)c2)C1.

What is the InChIKey of 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The InChIKey is ULCMSCZKUNYDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3S/c1-18(37)36-14-21(15-36)9-23(38)8-19-3-5-27(24(31)10-19)39-28-6-7-33-26-11-29(40-30(26)28)25-4-2-20(12-34-25)13-35-16-22(32)17-35/h2-7,10-12,21-22H,8-9,13-17,32H2,1H3.

What are the key properties of 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 559.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 159574531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).