7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide

C32H41F2N9O2 — CID 147186341

About 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide

7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide (PubChem CID 147186341) has the molecular formula C32H41F2N9O2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide.

Molecular Properties

• Compound Name: 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide
• PubChem CID: 147186341
• Molecular Formula: C32H41F2N9O2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.34
• IUPAC Name: 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C32H41F2N9O2/c1-21(2)43-22(3)37-31-25(33)16-24(17-27(31)43)30-26(34)19-36-32(39-30)38-28-10-9-23(18-35-28)20-42-14-12-41(13-15-42)11-7-5-4-6-8-29(44)40-45/h9-10,16-19,21,45H,4-8,11-15,20H2,1-3H3,(H,40,44)(H,35,36,38,39)
• InChIKey: CAOGTHNPKYAGJY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 124.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide?

The IUPAC name of 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide (CID 147186341) is 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide.

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

The canonical SMILES for 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is CAOGTHNPKYAGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N9O2/c1-21(2)43-22(3)37-31-25(33)16-24(17-27(31)43)30-26(34)19-36-32(39-30)38-28-10-9-23(18-35-28)20-42-14-12-41(13-15-42)11-7-5-4-6-8-29(44)40-45/h9-10,16-19,21,45H,4-8,11-15,20H2,1-3H3,(H,40,44)(H,35,36,38,39).

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

7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide has a molecular weight of 621.74 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 147186341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).