5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one

C91H115BBrN15O10 — CID 159257379

About 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one

5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one (PubChem CID 159257379) has the molecular formula C91H115BBrN15O10 and a molecular weight of 1669.73 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one
• PubChem CID: 159257379
• Molecular Formula: C91H115BBrN15O10
• Molecular Weight: 1669.73 g/mol
• Exact Mass: 1667.82
• IUPAC Name: 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one
• SMILES: CCCC(=O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)cc(OC)c1.CCN1CCN(c2cccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)COC)c4)cn3)c2)CC1.CCN1CCN(c2cccc(Nc3ncc(Br)cn3)c2)CC1.CCN1CCN(c2cccc(Nc3ncc(CCc4cc(OC)cc(C(=O)COC)c4)cn3)c2)CC1
• InChI: InChI=1S/C28H35N5O3.C28H33N5O3.C19H27BO4.C16H20BrN5/c2*1-4-32-10-12-33(13-11-32)25-7-5-6-24(17-25)31-28-29-18-22(19-30-28)9-8-21-14-23(27(34)20-35-2)16-26(15-21)36-3;1-7-8-17(21)15-11-14(12-16(13-15)22-6)9-10-20-23-18(2,3)19(4,5)24-20;1-2-21-6-8-22(9-7-21)15-5-3-4-14(10-15)20-16-18-11-13(17)12-19-16/h5-7,14-19H,4,8-13,20H2,1-3H3,(H,29,30,31);5-9,14-19H,4,10-13,20H2,1-3H3,(H,29,30,31);9-13H,7-8H2,1-6H3;3-5,10-12H,2,6-9H2,1H3,(H,18,19,20)/b;9-8+;10-9+
• InChIKey: KWBLTIBOTGADJP-CZNNPINWSA-N
• XLogP: 15.80
• TPSA: 248.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.73
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one?

The IUPAC name of 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one (CID 159257379) is 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one.

What is the SMILES notation for 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one?

The canonical SMILES for 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one is CCCC(=O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)cc(OC)c1.CCN1CCN(c2cccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)COC)c4)cn3)c2)CC1.CCN1CCN(c2cccc(Nc3ncc(Br)cn3)c2)CC1.CCN1CCN(c2cccc(Nc3ncc(CCc4cc(OC)cc(C(=O)COC)c4)cn3)c2)CC1.

What is the InChIKey of 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one?

The InChIKey is KWBLTIBOTGADJP-CZNNPINWSA-N. The full InChI is InChI=1S/C28H35N5O3.C28H33N5O3.C19H27BO4.C16H20BrN5/c2*1-4-32-10-12-33(13-11-32)25-7-5-6-24(17-25)31-28-29-18-22(19-30-28)9-8-21-14-23(27(34)20-35-2)16-26(15-21)36-3;1-7-8-17(21)15-11-14(12-16(13-15)22-6)9-10-20-23-18(2,3)19(4,5)24-20;1-2-21-6-8-22(9-7-21)15-5-3-4-14(10-15)20-16-18-11-13(17)12-19-16/h5-7,14-19H,4,8-13,20H2,1-3H3,(H,29,30,31);5-9,14-19H,4,10-13,20H2,1-3H3,(H,29,30,31);9-13H,7-8H2,1-6H3;3-5,10-12H,2,6-9H2,1H3,(H,18,19,20)/b;9-8+;10-9+;.

What are the key properties of 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one?

5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one has a molecular weight of 1669.73 g/mol, XLogP of 15.80, 31 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one is sourced from PubChem (CID 159257379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).