4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole

C28H31F2N7 — CID 149037021

About 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole

4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole (PubChem CID 149037021) has the molecular formula C28H31F2N7 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

• Compound Name: 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
• PubChem CID: 149037021
• Molecular Formula: C28H31F2N7
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.26
• IUPAC Name: 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
• SMILES: Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5CC6(CN(C)C6)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H31F2N7/c1-17(2)37-18(3)34-27-23(29)5-20(6-25(27)37)22-7-21(31-11-24(22)30)8-26-32-9-19(10-33-26)12-36-15-28(16-36)13-35(4)14-28/h5-7,9-11,17H,8,12-16H2,1-4H3
• InChIKey: QGVBNRNCUAATEB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

The IUPAC name of 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole (CID 149037021) is 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]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-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

The canonical SMILES for 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole is Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5CC6(CN(C)C6)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

The InChIKey is QGVBNRNCUAATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7/c1-17(2)37-18(3)34-27-23(29)5-20(6-25(27)37)22-7-21(31-11-24(22)30)8-26-32-9-19(10-33-26)12-36-15-28(16-36)13-35(4)14-28/h5-7,9-11,17H,8,12-16H2,1-4H3.

What are the key properties of 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?

4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 503.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 149037021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).