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

C28H34F2N8O2 — CID 151073162

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

7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide (PubChem CID 151073162) has the molecular formula C28H34F2N8O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide.

Molecular Properties

• Compound Name: 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide
• PubChem CID: 151073162
• Molecular Formula: C28H34F2N8O2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.28
• IUPAC Name: 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCCCCCC(=O)NO)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H34F2N8O2/c1-17(2)38-18(3)33-27-21(29)13-19(14-23(27)38)26-22(30)16-32-28(35-26)34-24-11-10-20(15-31-24)37(4)12-8-6-5-7-9-25(39)36-40/h10-11,13-17,40H,5-9,12H2,1-4H3,(H,36,39)(H,31,32,34,35)
• InChIKey: MIOCMIYPKHTGEJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide?

The IUPAC name of 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide (CID 151073162) is 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide.

What is the SMILES notation for 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide?

The canonical SMILES for 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCCCCCC(=O)NO)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is MIOCMIYPKHTGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O2/c1-17(2)38-18(3)33-27-21(29)13-19(14-23(27)38)26-22(30)16-32-28(35-26)34-24-11-10-20(15-31-24)37(4)12-8-6-5-7-9-25(39)36-40/h10-11,13-17,40H,5-9,12H2,1-4H3,(H,36,39)(H,31,32,34,35).

What are the key properties of 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide?

7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide has a molecular weight of 552.63 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]-N-hydroxyheptanamide is sourced from PubChem (CID 151073162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).