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

C31H36F2N8O — CID 134343781

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

[4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone (PubChem CID 134343781) has the molecular formula C31H36F2N8O and a molecular weight of 574.68 g/mol. Its IUPAC name is [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
• PubChem CID: 134343781
• Molecular Formula: C31H36F2N8O
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.30
• IUPAC Name: [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
• SMILES: Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CCC2)CC1
• InChI: InChI=1S/C31H36F2N8O/c1-17(2)41-19(4)36-29-24(32)14-20(15-26(29)41)28-25(33)16-34-31(39-28)38-27-9-8-23(18(3)35-27)30(42)40-12-10-22(11-13-40)37-21-6-5-7-21/h8-9,14-17,21-22,37H,5-7,10-13H2,1-4H3,(H,34,35,38,39)
• InChIKey: ALIXOWOBSSUOEN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?

The IUPAC name of [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone (CID 134343781) is [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone.

What is the SMILES notation for [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?

The canonical SMILES for [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CCC2)CC1.

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

The InChIKey is ALIXOWOBSSUOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O/c1-17(2)41-19(4)36-29-24(32)14-20(15-26(29)41)28-25(33)16-34-31(39-28)38-27-9-8-23(18(3)35-27)30(42)40-12-10-22(11-13-40)37-21-6-5-7-21/h8-9,14-17,21-22,37H,5-7,10-13H2,1-4H3,(H,34,35,38,39).

What are the key properties of [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?

[4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone has a molecular weight of 574.68 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 134343781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).