6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine

C85H109Br2F4N21O — CID 159383353

About 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine

6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine (PubChem CID 159383353) has the molecular formula C85H109Br2F4N21O and a molecular weight of 1676.75 g/mol. Its IUPAC name is 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine.

Molecular Properties

• Compound Name: 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine
• PubChem CID: 159383353
• Molecular Formula: C85H109Br2F4N21O
• Molecular Weight: 1676.75 g/mol
• Exact Mass: 1673.74
• IUPAC Name: 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine
• SMILES: CCN1CCCCC1.CCN1CCN(Cc2ccc(Br)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1.Cc1nc(Br)ccc1C=O
• InChI: InChI=1S/2C29H34F2N8.C13H20BrN3.C7H6BrNO.C7H15N/c2*1-5-37-10-12-38(13-11-37)17-19-6-7-24(33-18(19)2)34-28-32-16-22(31)26(36-28)20-14-21(30)27-23(15-20)39-25(35-27)8-9-29(39,3)4;1-3-16-6-8-17(9-7-16)10-12-4-5-13(14)15-11(12)2;1-5-6(4-10)2-3-7(8)9-5;1-2-8-6-4-3-5-7-8/h2*6-7,14-16H,5,8-13,17H2,1-4H3,(H,32,33,34,36);4-5H,3,6-10H2,1-2H3;2-4H,1H3;2-7H2,1H3
• InChIKey: LLENBTSBISXQQL-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 202.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.75
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine?

The IUPAC name of 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine (CID 159383353) is 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine.

What is the SMILES notation for 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine?

The canonical SMILES for 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine is CCN1CCCCC1.CCN1CCN(Cc2ccc(Br)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1.Cc1nc(Br)ccc1C=O.

What is the InChIKey of 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine?

The InChIKey is LLENBTSBISXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H34F2N8.C13H20BrN3.C7H6BrNO.C7H15N/c2*1-5-37-10-12-38(13-11-37)17-19-6-7-24(33-18(19)2)34-28-32-16-22(31)26(36-28)20-14-21(30)27-23(15-20)39-25(35-27)8-9-29(39,3)4;1-3-16-6-8-17(9-7-16)10-12-4-5-13(14)15-11(12)2;1-5-6(4-10)2-3-7(8)9-5;1-2-8-6-4-3-5-7-8/h2*6-7,14-16H,5,8-13,17H2,1-4H3,(H,32,33,34,36);4-5H,3,6-10H2,1-2H3;2-4H,1H3;2-7H2,1H3.

What are the key properties of 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine?

6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine has a molecular weight of 1676.75 g/mol, XLogP of 15.82, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-methylpyridine-3-carbaldehyde;1-[(6-bromo-2-methyl-3-pyridinyl)methyl]-4-ethylpiperazine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);1-ethylpiperidine is sourced from PubChem (CID 159383353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).