2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

C33H31FN6O3S — CID 71080292

About 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (PubChem CID 71080292) has the molecular formula C33H31FN6O3S and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
• PubChem CID: 71080292
• Molecular Formula: C33H31FN6O3S
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
• SMILES: CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(C(C(N)=O)C(=O)Nc6ccccc6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H31FN6O3S/c1-39-13-15-40(16-14-39)20-21-7-9-25(37-19-21)29-18-26-31(44-29)28(11-12-36-26)43-27-10-8-22(17-24(27)34)30(32(35)41)33(42)38-23-5-3-2-4-6-23/h2-12,17-19,30H,13-16,20H2,1H3,(H2,35,41)(H,38,42)
• InChIKey: VUFFJJAKXSJFHT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The IUPAC name of 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (CID 71080292) is 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

What is the SMILES notation for 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The canonical SMILES for 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(C(C(N)=O)C(=O)Nc6ccccc6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

The InChIKey is VUFFJJAKXSJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3S/c1-39-13-15-40(16-14-39)20-21-7-9-25(37-19-21)29-18-26-31(44-29)28(11-12-36-26)43-27-10-8-22(17-24(27)34)30(32(35)41)33(42)38-23-5-3-2-4-6-23/h2-12,17-19,30H,13-16,20H2,1H3,(H2,35,41)(H,38,42).

What are the key properties of 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?

2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 610.72 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 71080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).