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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

C84H97BrF6N24 — CID 159054901

About 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 159054901) has the molecular formula C84H97BrF6N24 and a molecular weight of 1636.76 g/mol. Its IUPAC name is 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• PubChem CID: 159054901
• Molecular Formula: C84H97BrF6N24
• Molecular Weight: 1636.76 g/mol
• Exact Mass: 1634.74
• IUPAC Name: 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• SMILES: CC1CCc2nc3c(F)cc(-c4nc(N)ncc4F)cc3n21.CCN1CCN(Cc2ccc(Br)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2C)CC1
• InChI: InChI=1S/2C28H32F2N8.C15H13F2N5.C13H20BrN3/c2*1-4-36-9-11-37(12-10-36)16-19-6-7-24(32-18(19)3)33-28-31-15-22(30)26(35-28)20-13-21(29)27-23(14-20)38-17(2)5-8-25(38)34-27;1-7-2-3-12-20-14-9(16)4-8(5-11(14)22(7)12)13-10(17)6-19-15(18)21-13;1-3-16-6-8-17(9-7-16)10-12-4-5-13(14)15-11(12)2/h2*6-7,13-15,17H,4-5,8-12,16H2,1-3H3,(H,31,32,33,35);4-7H,2-3H2,1H3,(H2,18,19,21);4-5H,3,6-10H2,1-2H3
• InChIKey: JXSSQUJRCZZZSJ-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 238.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.76
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The IUPAC name of 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 159054901) is 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

What is the SMILES notation for 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The canonical SMILES for 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is CC1CCc2nc3c(F)cc(-c4nc(N)ncc4F)cc3n21.CCN1CCN(Cc2ccc(Br)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2C)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2C)CC1.

What is the InChIKey of 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The InChIKey is JXSSQUJRCZZZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32F2N8.C15H13F2N5.C13H20BrN3/c2*1-4-36-9-11-37(12-10-36)16-19-6-7-24(32-18(19)3)33-28-31-15-22(30)26(35-28)20-13-21(29)27-23(14-20)38-17(2)5-8-25(38)34-27;1-7-2-3-12-20-14-9(16)4-8(5-11(14)22(7)12)13-10(17)6-19-15(18)21-13;1-3-16-6-8-17(9-7-16)10-12-4-5-13(14)15-11(12)2/h2*6-7,13-15,17H,4-5,8-12,16H2,1-3H3,(H,31,32,33,35);4-7H,2-3H2,1H3,(H2,18,19,21);4-5H,3,6-10H2,1-2H3.

What are the key properties of 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 1636.76 g/mol, XLogP of 14.88, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine);5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 159054901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).