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

C33H31FN6O3S — CID 56953172

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

N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 56953172) has the molecular formula C33H31FN6O3S and a molecular weight of 610.72 g/mol. Its IUPAC name is N'-[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: N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
• PubChem CID: 56953172
• Molecular Formula: C33H31FN6O3S
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: N'-[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(NC(=O)CC(=O)Nc6ccccc6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H31FN6O3S/c1-39-13-15-40(16-14-39)21-22-7-9-26(36-20-22)30-18-27-33(44-30)29(11-12-35-27)43-28-10-8-24(17-25(28)34)38-32(42)19-31(41)37-23-5-3-2-4-6-23/h2-12,17-18,20H,13-16,19,21H2,1H3,(H,37,41)(H,38,42)
• InChIKey: XRLXBGAIRLHFNQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 99.69 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	6.00
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 N'-[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 N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 56953172) is N'-[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 N'-[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 N'-[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(NC(=O)CC(=O)Nc6ccccc6)cc5F)c4s3)nc2)CC1.

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

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

N'-[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 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[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 56953172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).