5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile

C26H32ClF3N8O — CID 171659819

About 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile

5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile (PubChem CID 171659819) has the molecular formula C26H32ClF3N8O and a molecular weight of 565.04 g/mol. Its IUPAC name is 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile
• PubChem CID: 171659819
• Molecular Formula: C26H32ClF3N8O
• Molecular Weight: 565.04 g/mol
• Exact Mass: 564.23
• IUPAC Name: 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile
• SMILES: CC(C)n1c(N2CCN(C)CC(F)(F)C2)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.N#CC1CCCOC1
• InChI: InChI=1S/C20H23ClF3N7.C6H9NO/c1-11(2)31-15-7-12(16-13(21)8-26-18(25)27-16)6-14(22)17(15)28-19(31)30-5-4-29(3)9-20(23,24)10-30;7-4-6-2-1-3-8-5-6/h6-8,11H,4-5,9-10H2,1-3H3,(H2,25,26,27);6H,1-3,5H2
• InChIKey: GGKSGJYAVNVQRL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile?

The IUPAC name of 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile (CID 171659819) is 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile.

What is the SMILES notation for 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile?

The canonical SMILES for 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile is CC(C)n1c(N2CCN(C)CC(F)(F)C2)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.N#CC1CCCOC1.

What is the InChIKey of 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile?

The InChIKey is GGKSGJYAVNVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N7.C6H9NO/c1-11(2)31-15-7-12(16-13(21)8-26-18(25)27-16)6-14(22)17(15)28-19(31)30-5-4-29(3)9-20(23,24)10-30;7-4-6-2-1-3-8-5-6/h6-8,11H,4-5,9-10H2,1-3H3,(H2,25,26,27);6H,1-3,5H2.

What are the key properties of 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile?

5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile has a molecular weight of 565.04 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile is sourced from PubChem (CID 171659819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).