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

C28H32F2N8 — CID 129102582

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

4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 129102582) has the molecular formula C28H32F2N8 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 129102582
• Molecular Formula: C28H32F2N8
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCC1Cc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n2C1
• InChI: InChI=1S/C28H32F2N8/c1-3-18-11-25-34-27-21(29)12-20(13-23(27)38(25)17-18)26-22(30)15-32-28(35-26)33-24-6-5-19(14-31-24)16-37-9-7-36(4-2)8-10-37/h5-6,12-15,18H,3-4,7-11,16-17H2,1-2H3,(H,31,32,33,35)
• InChIKey: UGRAFLUUHGUBAR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 129102582) is 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

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

The canonical SMILES for 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCC1Cc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n2C1.

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

The InChIKey is UGRAFLUUHGUBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8/c1-3-18-11-25-34-27-21(29)12-20(13-23(27)38(25)17-18)26-22(30)15-32-28(35-26)33-24-6-5-19(14-31-24)16-37-9-7-36(4-2)8-10-37/h5-6,12-15,18H,3-4,7-11,16-17H2,1-2H3,(H,31,32,33,35).

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

4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 518.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 129102582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).