1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one

C25H24F2N8O2 — CID 118859690

About 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one (PubChem CID 118859690) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one
• PubChem CID: 118859690
• Molecular Formula: C25H24F2N8O2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCNCC5=O)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C25H24F2N8O2/c1-13(2)35-14(3)31-23-17(26)8-16(9-19(23)35)22-18(27)11-30-25(33-22)32-20-5-4-15(10-29-20)24(37)34-7-6-28-12-21(34)36/h4-5,8-11,13,28H,6-7,12H2,1-3H3,(H,29,30,32,33)
• InChIKey: ZFBXPRHNAKMRCB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one?

The IUPAC name of 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one (CID 118859690) is 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one.

What is the SMILES notation for 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one?

The canonical SMILES for 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCNCC5=O)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one?

The InChIKey is ZFBXPRHNAKMRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-13(2)35-14(3)31-23-17(26)8-16(9-19(23)35)22-18(27)11-30-25(33-22)32-20-5-4-15(10-29-20)24(37)34-7-6-28-12-21(34)36/h4-5,8-11,13,28H,6-7,12H2,1-3H3,(H,29,30,32,33).

What are the key properties of 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one?

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one has a molecular weight of 506.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 118859690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).