4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole

C28H31F2N7O — CID 148736601

About 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole

4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole (PubChem CID 148736601) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

• Compound Name: 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
• PubChem CID: 148736601
• Molecular Formula: C28H31F2N7O
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
• SMILES: Cc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCN(C6COC6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H31F2N7O/c1-17(2)37-18(3)34-28-24(29)8-19(9-26(28)37)23-10-20(31-14-25(23)30)11-27-32-12-21(13-33-27)35-4-6-36(7-5-35)22-15-38-16-22/h8-10,12-14,17,22H,4-7,11,15-16H2,1-3H3
• InChIKey: OCAAPZHTBWWVQC-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

The IUPAC name of 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole (CID 148736601) is 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole.

What is the SMILES notation for 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

The canonical SMILES for 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole is Cc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCN(C6COC6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

The InChIKey is OCAAPZHTBWWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-17(2)37-18(3)34-28-24(29)8-19(9-26(28)37)23-10-20(31-14-25(23)30)11-27-32-12-21(13-33-27)35-4-6-36(7-5-35)22-15-38-16-22/h8-10,12-14,17,22H,4-7,11,15-16H2,1-3H3.

What are the key properties of 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 519.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 148736601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).