2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C27H31FN6O2S — CID 164709777

About 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709777) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
• PubChem CID: 164709777
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
• SMILES: Cc1c(-c2nc(Nc3ccc(C4CC[N+](C)([O-])CC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
• InChI: InChI=1S/C27H31FN6O2S/c1-15(2)19-14-33(4)26(35)22-16(3)24(37-25(19)22)23-20(28)13-30-27(32-23)31-21-7-6-18(12-29-21)17-8-10-34(5,36)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H,29,30,31,32)
• InChIKey: LHNWSGDERWHZHT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 95.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The IUPAC name of 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709777) is 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is Cc1c(-c2nc(Nc3ccc(C4CC[N+](C)([O-])CC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12.

What is the InChIKey of 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The InChIKey is LHNWSGDERWHZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-15(2)19-14-33(4)26(35)22-16(3)24(37-25(19)22)23-20(28)13-30-27(32-23)31-21-7-6-18(12-29-21)17-8-10-34(5,36)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H,29,30,31,32).

What are the key properties of 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 522.65 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[[5-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).