1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C37H37FN4O4S — CID 58474551

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474551) has the molecular formula C37H37FN4O4S and a molecular weight of 652.79 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474551
• Molecular Formula: C37H37FN4O4S
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.25
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CNc5ccc(OCCN6CCOCC6)cc5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C37H37FN4O4S/c38-31-21-26(20-29(43)19-25-1-2-25)4-10-34(31)46-35-11-12-39-33-22-36(47-37(33)35)32-9-3-27(24-41-32)23-40-28-5-7-30(8-6-28)45-18-15-42-13-16-44-17-14-42/h3-12,21-22,24-25,40H,1-2,13-20,23H2
• InChIKey: PUIYCKVFXKFWOU-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474551) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CNc5ccc(OCCN6CCOCC6)cc5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is PUIYCKVFXKFWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O4S/c38-31-21-26(20-29(43)19-25-1-2-25)4-10-34(31)46-35-11-12-39-33-22-36(47-37(33)35)32-9-3-27(24-41-32)23-40-28-5-7-30(8-6-28)45-18-15-42-13-16-44-17-14-42/h3-12,21-22,24-25,40H,1-2,13-20,23H2.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 652.79 g/mol, XLogP of 7.52, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethoxy)anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).