3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

C99H133B3Br2Cl3F5N22O6 — CID 159709467

About 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (PubChem CID 159709467) has the molecular formula C99H133B3Br2Cl3F5N22O6 and a molecular weight of 2120.89 g/mol. Its IUPAC name is 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
• PubChem CID: 159709467
• Molecular Formula: C99H133B3Br2Cl3F5N22O6
• Molecular Weight: 2120.89 g/mol
• Exact Mass: 2116.84
• IUPAC Name: 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C.Cl.ClCCN1CCCC1.Fc1cc(Br)cc(NCCN2CCCC2)c1.Nc1cc(F)cc(Br)c1.Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12
• InChI: InChI=1S/2C19H21FN6.C18H28BFN2O2.C12H24B2O4.C12H16BrFN2.C7H5ClN4.C6H5BrFN.C6H12ClN.ClH/c2*20-14-9-13(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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-7-11(14)9-12(8-10)15-3-6-16-4-1-2-5-16;8-5-2-1-4-6(12-5)7(9)11-3-10-4;7-4-1-5(8)3-6(9)2-4;7-3-6-8-4-1-2-5-8;/h2*3-4,9-12,22H,1-2,5-8H2,(H2,21,23,24);11-13,21H,5-10H2,1-4H3;1-8H3;7-9,15H,1-6H2;1-3H,(H2,9,10,11);1-3H,9H2;1-6H2;1H
• InChIKey: MSJPEVMAEYDMSN-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 339.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.89
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The IUPAC name of 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (CID 159709467) is 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

What is the SMILES notation for 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The canonical SMILES for 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C.Cl.ClCCN1CCCC1.Fc1cc(Br)cc(NCCN2CCCC2)c1.Nc1cc(F)cc(Br)c1.Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12.

What is the InChIKey of 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The InChIKey is MSJPEVMAEYDMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21FN6.C18H28BFN2O2.C12H24B2O4.C12H16BrFN2.C7H5ClN4.C6H5BrFN.C6H12ClN.ClH/c2*20-14-9-13(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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-7-11(14)9-12(8-10)15-3-6-16-4-1-2-5-16;8-5-2-1-4-6(12-5)7(9)11-3-10-4;7-4-1-5(8)3-6(9)2-4;7-3-6-8-4-1-2-5-8;/h2*3-4,9-12,22H,1-2,5-8H2,(H2,21,23,24);11-13,21H,5-10H2,1-4H3;1-8H3;7-9,15H,1-6H2;1-3H,(H2,9,10,11);1-3H,9H2;1-6H2;1H.

What are the key properties of 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride has a molecular weight of 2120.89 g/mol, XLogP of 18.99, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-fluoroaniline;3-bromo-5-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline;1-(2-chloroethyl)pyrrolidine;6-chloropyrido[3,2-d]pyrimidin-4-amine;bis(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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is sourced from PubChem (CID 159709467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).