N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide

C41H43F2N9O5S — CID 135173861

About N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide

N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide (PubChem CID 135173861) has the molecular formula C41H43F2N9O5S and a molecular weight of 811.92 g/mol. Its IUPAC name is N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide
• PubChem CID: 135173861
• Molecular Formula: C41H43F2N9O5S
• Molecular Weight: 811.92 g/mol
• Exact Mass: 811.31
• IUPAC Name: N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide
• SMILES: CCCS(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOc5cccc6c5C(=O)N(C5CCCNC5=O)C6=O)CC4)ccc32)c1F
• InChI: InChI=1S/C41H43F2N9O5S/c1-3-20-58(56)48-30-10-9-29(42)38(36(30)43)51-23-28(25-21-44-24-45-22-25)37-31(51)11-12-34(47-37)49(2)26-13-16-50(17-14-26)18-19-57-33-8-4-6-27-35(33)41(55)52(40(27)54)32-7-5-15-46-39(32)53/h4,6,8-12,21-24,26,32,48H,3,5,7,13-20H2,1-2H3,(H,46,53)
• InChIKey: UOTWUIUTNVAQQT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.92
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?

The IUPAC name of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide (CID 135173861) is N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide.

What is the SMILES notation for N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?

The canonical SMILES for N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOc5cccc6c5C(=O)N(C5CCCNC5=O)C6=O)CC4)ccc32)c1F.

What is the InChIKey of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?

The InChIKey is UOTWUIUTNVAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F2N9O5S/c1-3-20-58(56)48-30-10-9-29(42)38(36(30)43)51-23-28(25-21-44-24-45-22-25)37-31(51)11-12-34(47-37)49(2)26-13-16-50(17-14-26)18-19-57-33-8-4-6-27-35(33)41(55)52(40(27)54)32-7-5-15-46-39(32)53/h4,6,8-12,21-24,26,32,48H,3,5,7,13-20H2,1-2H3,(H,46,53).

What are the key properties of N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide?

N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide has a molecular weight of 811.92 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 135173861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).