5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one

C32H28FN5O4S — CID 169134816

About 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one

5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one (PubChem CID 169134816) has the molecular formula C32H28FN5O4S and a molecular weight of 597.67 g/mol. Its IUPAC name is 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one
• PubChem CID: 169134816
• Molecular Formula: C32H28FN5O4S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.18
• IUPAC Name: 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one
• SMILES: C=CC(=O)N1CC(n2cc(-c3nc(-c4ccnc(N)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)ccc2=O)C1
• InChI: InChI=1S/C32H28FN5O4S/c1-3-27(39)37-17-22(18-37)38-16-20(4-7-28(38)40)31-29(23-6-5-21(33)15-25(23)42-12-11-41-2)32-24(9-13-43-32)30(36-31)19-8-10-35-26(34)14-19/h3-10,13-16,22H,1,11-12,17-18H2,2H3,(H2,34,35)
• InChIKey: NVOVLHSNEWWRCF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one?

The IUPAC name of 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one (CID 169134816) is 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one.

What is the SMILES notation for 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one?

The canonical SMILES for 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one is C=CC(=O)N1CC(n2cc(-c3nc(-c4ccnc(N)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)ccc2=O)C1.

What is the InChIKey of 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one?

The InChIKey is NVOVLHSNEWWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4S/c1-3-27(39)37-17-22(18-37)38-16-20(4-7-28(38)40)31-29(23-6-5-21(33)15-25(23)42-12-11-41-2)32-24(9-13-43-32)30(36-31)19-8-10-35-26(34)14-19/h3-10,13-16,22H,1,11-12,17-18H2,2H3,(H2,34,35).

What are the key properties of 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one?

5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one has a molecular weight of 597.67 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one is sourced from PubChem (CID 169134816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).