6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C44H54BClF2N12O2 — CID 160507289

About 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160507289) has the molecular formula C44H54BClF2N12O2 and a molecular weight of 867.26 g/mol. Its IUPAC name is 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 160507289
• Molecular Formula: C44H54BClF2N12O2
• Molecular Weight: 867.26 g/mol
• Exact Mass: 866.42
• IUPAC Name: 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12
• InChI: InChI=1S/C19H21FN6.C18H28BFN2O2.C7H5ClN4/c20-14-9-13(10-15(11-14)22-5-8-26-6-1-2-7-26)16-3-4-17-18(25-16)19(21)24-12-23-17;1-17(2)18(3,4)24-19(23-17)14-11-15(20)13-16(12-14)21-7-10-22-8-5-6-9-22;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h3-4,9-12,22H,1-2,5-8H2,(H2,21,23,24);11-13,21H,5-10H2,1-4H3;1-3H,(H2,9,10,11)
• InChIKey: QSOQQOGYZBTILP-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 178.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.26
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160507289) is 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12.

What is the InChIKey of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is QSOQQOGYZBTILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6.C18H28BFN2O2.C7H5ClN4/c20-14-9-13(10-15(11-14)22-5-8-26-6-1-2-7-26)16-3-4-17-18(25-16)19(21)24-12-23-17;1-17(2)18(3,4)24-19(23-17)14-11-15(20)13-16(12-14)21-7-10-22-8-5-6-9-22;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h3-4,9-12,22H,1-2,5-8H2,(H2,21,23,24);11-13,21H,5-10H2,1-4H3;1-3H,(H2,9,10,11).

What are the key properties of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 867.26 g/mol, XLogP of 6.81, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(2-pyrrolidin-1-ylethylamino)phenyl]pyrido[3,2-d]pyrimidin-4-amine;3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160507289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).