N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide

C44H54BClF2N12O8S2 — CID 159715133

About N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide

N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 159715133) has the molecular formula C44H54BClF2N12O8S2 and a molecular weight of 1027.39 g/mol. Its IUPAC name is N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide
• PubChem CID: 159715133
• Molecular Formula: C44H54BClF2N12O8S2
• Molecular Weight: 1027.39 g/mol
• Exact Mass: 1026.34
• IUPAC Name: N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide
• SMILES: CC1(C)OB(c2cc(F)cc(NS(=O)(=O)CCN3CCOCC3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(NS(=O)(=O)CCN4CCOCC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12
• InChI: InChI=1S/C19H21FN6O3S.C18H28BFN2O5S.C7H5ClN4/c20-14-9-13(16-1-2-17-18(24-16)19(21)23-12-22-17)10-15(11-14)25-30(27,28)8-5-26-3-6-29-7-4-26;1-17(2)18(3,4)27-19(26-17)14-11-15(20)13-16(12-14)21-28(23,24)10-7-22-5-8-25-9-6-22;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h1-2,9-12,25H,3-8H2,(H2,21,22,23);11-13,21H,5-10H2,1-4H3;1-3H,(H2,9,10,11)
• InChIKey: MZIHQPVDXZZQMD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 265.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.39
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide?

The IUPAC name of N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide (CID 159715133) is N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide.

What is the SMILES notation for N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide?

The canonical SMILES for N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide is CC1(C)OB(c2cc(F)cc(NS(=O)(=O)CCN3CCOCC3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(NS(=O)(=O)CCN4CCOCC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12.

What is the InChIKey of N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide?

The InChIKey is MZIHQPVDXZZQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3S.C18H28BFN2O5S.C7H5ClN4/c20-14-9-13(16-1-2-17-18(24-16)19(21)23-12-22-17)10-15(11-14)25-30(27,28)8-5-26-3-6-29-7-4-26;1-17(2)18(3,4)27-19(26-17)14-11-15(20)13-16(12-14)21-28(23,24)10-7-22-5-8-25-9-6-22;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h1-2,9-12,25H,3-8H2,(H2,21,22,23);11-13,21H,5-10H2,1-4H3;1-3H,(H2,9,10,11).

What are the key properties of N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide?

N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 1027.39 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-morpholin-4-ylethanesulfonamide;6-chloropyrido[3,2-d]pyrimidin-4-amine;N-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 159715133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).