N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

C26H32FN9 — CID 122667245

About N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 122667245) has the molecular formula C26H32FN9 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
• PubChem CID: 122667245
• Molecular Formula: C26H32FN9
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.28
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
• SMILES: CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1
• InChI: InChI=1S/C26H32FN9/c1-5-34-6-8-35(9-7-34)15-19-13-28-26(29-14-19)33-24-12-22(30-16-31-24)20-10-21(27)25-23(11-20)36(17(2)3)18(4)32-25/h10-14,16-17H,5-9,15H2,1-4H3,(H,28,29,30,31,33)
• InChIKey: BRZXXIFFAPRYRR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 122667245) is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1.

What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?

The InChIKey is BRZXXIFFAPRYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN9/c1-5-34-6-8-35(9-7-34)15-19-13-28-26(29-14-19)33-24-12-22(30-16-31-24)20-10-21(27)25-23(11-20)36(17(2)3)18(4)32-25/h10-14,16-17H,5-9,15H2,1-4H3,(H,28,29,30,31,33).

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?

N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 489.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).