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

C31H33FN4O2S — CID 58474373

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

1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474373) has the molecular formula C31H33FN4O2S and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• PubChem CID: 58474373
• Molecular Formula: C31H33FN4O2S
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.23
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
• SMILES: CC1(C)CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CCN1
• InChI: InChI=1S/C31H33FN4O2S/c1-31(2)19-36(12-11-35-31)18-22-5-7-25(34-17-22)29-16-26-30(39-29)28(9-10-33-26)38-27-8-6-21(15-24(27)32)14-23(37)13-20-3-4-20/h5-10,15-17,20,35H,3-4,11-14,18-19H2,1-2H3
• InChIKey: YXDFSIBZHZFEQI-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474373) is 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-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-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CC1(C)CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CCN1.

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

The InChIKey is YXDFSIBZHZFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2S/c1-31(2)19-36(12-11-35-31)18-22-5-7-25(34-17-22)29-16-26-30(39-29)28(9-10-33-26)38-27-8-6-21(15-24(27)32)14-23(37)13-20-3-4-20/h5-10,15-17,20,35H,3-4,11-14,18-19H2,1-2H3.

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

1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 544.70 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-[(3,3-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).