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

C26H29FN8 — CID 159346417

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

4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 159346417) has the molecular formula C26H29FN8 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• PubChem CID: 159346417
• Molecular Formula: C26H29FN8
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.25
• IUPAC Name: 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• SMILES: CCC1Cc2nc3c(C)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1
• InChI: InChI=1S/C26H29FN8/c1-3-17-11-23-32-24-16(2)10-18(12-21(24)35(23)15-17)25-20(27)14-30-26(33-25)31-22-5-4-19(13-29-22)34-8-6-28-7-9-34/h4-5,10,12-14,17,28H,3,6-9,11,15H2,1-2H3,(H,29,30,31,33)
• InChIKey: FOCZWZHXIWCMFY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 159346417) is 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CCC1Cc2nc3c(C)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1.

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

The InChIKey is FOCZWZHXIWCMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8/c1-3-17-11-23-32-24-16(2)10-18(12-21(24)35(23)15-17)25-20(27)14-30-26(33-25)31-22-5-4-19(13-29-22)34-8-6-28-7-9-34/h4-5,10,12-14,17,28H,3,6-9,11,15H2,1-2H3,(H,29,30,31,33).

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

4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 472.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 159346417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).