4-[1-(difluoromethyl)-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

C27H28F4N8 — CID 122666596

About 4-[1-(difluoromethyl)-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-[1-(difluoromethyl)-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 122666596) has the molecular formula C27H28F4N8 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-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-[1-(difluoromethyl)-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: 122666596
• Molecular Formula: C27H28F4N8
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[1-(difluoromethyl)-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: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C(F)F)CC6)n3)nc2)CC1
• InChI: InChI=1S/C27H28F4N8/c1-2-37-7-9-38(10-8-37)15-16-3-5-22(32-13-16)34-27-33-14-19(29)24(36-27)17-11-18(28)25-21(12-17)39-20(26(30)31)4-6-23(39)35-25/h3,5,11-14,20,26H,2,4,6-10,15H2,1H3,(H,32,33,34,36)
• InChIKey: LOWCJOWTSOHEME-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)-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-[1-(difluoromethyl)-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 122666596) is 4-[1-(difluoromethyl)-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-[1-(difluoromethyl)-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-[1-(difluoromethyl)-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 CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C(F)F)CC6)n3)nc2)CC1.

What is the InChIKey of 4-[1-(difluoromethyl)-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 LOWCJOWTSOHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8/c1-2-37-7-9-38(10-8-37)15-16-3-5-22(32-13-16)34-27-33-14-19(29)24(36-27)17-11-18(28)25-21(12-17)39-20(26(30)31)4-6-23(39)35-25/h3,5,11-14,20,26H,2,4,6-10,15H2,1H3,(H,32,33,34,36).

What are the key properties of 4-[1-(difluoromethyl)-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-[1-(difluoromethyl)-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 540.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(difluoromethyl)-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 122666596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).