4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C26H28F2N8 — CID 154964314

About 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 154964314) has the molecular formula C26H28F2N8 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 154964314
• Molecular Formula: C26H28F2N8
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.24
• IUPAC Name: 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNC(C)C6)cn5)ncc4F)cc3n21
• InChI: InChI=1S/C26H28F2N8/c1-3-17-5-7-23-33-25-19(27)10-16(11-21(25)36(17)23)24-20(28)13-31-26(34-24)32-22-6-4-18(12-30-22)35-9-8-29-15(2)14-35/h4,6,10-13,15,17,29H,3,5,7-9,14H2,1-2H3,(H,30,31,32,34)
• InChIKey: DTOPBLJFQUCBTJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 154964314) is 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

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

The canonical SMILES for 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNC(C)C6)cn5)ncc4F)cc3n21.

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

The InChIKey is DTOPBLJFQUCBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8/c1-3-17-5-7-23-33-25-19(27)10-16(11-21(25)36(17)23)24-20(28)13-31-26(34-24)32-22-6-4-18(12-30-22)35-9-8-29-15(2)14-35/h4,6,10-13,15,17,29H,3,5,7-9,14H2,1-2H3,(H,30,31,32,34).

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

4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 490.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 154964314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).