1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one

C27H30F2N8O — CID 134343851

About 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one (PubChem CID 134343851) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one
• PubChem CID: 134343851
• Molecular Formula: C27H30F2N8O
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one
• SMILES: CNC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2C)C(=O)C1
• InChI: InChI=1S/C27H30F2N8O/c1-14(2)37-16(4)33-26-19(28)10-17(11-22(26)37)25-20(29)13-31-27(35-25)34-23-7-6-21(15(3)32-23)36-9-8-18(30-5)12-24(36)38/h6-7,10-11,13-14,18,30H,8-9,12H2,1-5H3,(H,31,32,34,35)
• InChIKey: WAOZYOXGELEIGU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one (CID 134343851) is 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one is CNC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2C)C(=O)C1.

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

The InChIKey is WAOZYOXGELEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-14(2)37-16(4)33-26-19(28)10-17(11-22(26)37)25-20(29)13-31-27(35-25)34-23-7-6-21(15(3)32-23)36-9-8-18(30-5)12-24(36)38/h6-7,10-11,13-14,18,30H,8-9,12H2,1-5H3,(H,31,32,34,35).

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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one?

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one has a molecular weight of 520.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-methyl-3-pyridinyl]-4-(methylamino)piperidin-2-one is sourced from PubChem (CID 134343851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).