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

C28H32F2N8 — CID 129102589

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

5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 129102589) has the molecular formula C28H32F2N8 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 129102589
• Molecular Formula: C28H32F2N8
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.27
• IUPAC Name: 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
• InChI: InChI=1S/C28H32F2N8/c1-17(2)37-10-8-36(9-11-37)16-19-5-6-24(31-14-19)33-28-32-15-22(30)26(35-28)20-12-21(29)27-23(13-20)38-18(3)4-7-25(38)34-27/h5-6,12-15,17-18H,4,7-11,16H2,1-3H3,(H,31,32,33,35)
• InChIKey: JEUQWNQSQIEFOJ-UHFFFAOYSA-N
• XLogP: 4.94
• 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	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 129102589) is 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

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

The canonical SMILES for 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.

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

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

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

5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 518.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 129102589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).