N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

C28H32F2N8 — CID 129102571

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 129102571) has the molecular formula C28H32F2N8 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• PubChem CID: 129102571
• Molecular Formula: C28H32F2N8
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.27
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
• InChI: InChI=1S/C28H32F2N8/c1-4-36-7-9-37(10-8-36)16-18-5-6-23(31-14-18)33-27-32-15-21(30)25(35-27)19-11-20(29)26-22(12-19)38-17-28(2,3)13-24(38)34-26/h5-6,11-12,14-15H,4,7-10,13,16-17H2,1-3H3,(H,31,32,33,35)
• InChIKey: WURCEOZSLIZNTF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• 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 N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 129102571) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1.

What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

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

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 518.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 129102571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).