2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H52ClF2N9O8 — CID 166077380

About 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166077380) has the molecular formula C46H52ClF2N9O8 and a molecular weight of 932.43 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166077380
• Molecular Formula: C46H52ClF2N9O8
• Molecular Weight: 932.43 g/mol
• Exact Mass: 931.36
• IUPAC Name: 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CCC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.O=C1CCC(N2C(=O)c3ccc(C4CCNCC4(F)F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H35ClN6O4.C18H17F2N3O4/c1-17(2)35-23-8-7-19(13-18(23)14-24(27(35)37)38-16-25(36)30-3)32-26-22(29)15-31-28(33-26)34-11-9-21(10-12-34)39-20-5-4-6-20;19-18(20)8-21-6-5-12(18)9-1-2-10-11(7-9)17(27)23(16(10)26)13-3-4-14(24)22-15(13)25/h7-8,13-15,17,20-21H,4-6,9-12,16H2,1-3H3,(H,30,36)(H,31,32,33);1-2,7,12-13,21H,3-6,8H2,(H,22,24,25)
• InChIKey: PFLQHTKMPSYBBC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 206.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166077380) is 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CCC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.O=C1CCC(N2C(=O)c3ccc(C4CCNCC4(F)F)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PFLQHTKMPSYBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O4.C18H17F2N3O4/c1-17(2)35-23-8-7-19(13-18(23)14-24(27(35)37)38-16-25(36)30-3)32-26-22(29)15-31-28(33-26)34-11-9-21(10-12-34)39-20-5-4-6-20;19-18(20)8-21-6-5-12(18)9-1-2-10-11(7-9)17(27)23(16(10)26)13-3-4-14(24)22-15(13)25/h7-8,13-15,17,20-21H,4-6,9-12,16H2,1-3H3,(H,30,36)(H,31,32,33);1-2,7,12-13,21H,3-6,8H2,(H,22,24,25).

What are the key properties of 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 932.43 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-(4-cyclobutyloxypiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;5-(3,3-difluoropiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166077380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).