3-[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]propane-1-sulfonic acid

C28H34F2N8O3S — CID 146206398

About 3-[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]propane-1-sulfonic acid

3-[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]propane-1-sulfonic acid (PubChem CID 146206398) has the molecular formula C28H34F2N8O3S and a molecular weight of 600.70 g/mol. Its IUPAC name is 3-[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]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[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]propane-1-sulfonic acid
• PubChem CID: 146206398
• Molecular Formula: C28H34F2N8O3S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.24
• IUPAC Name: 3-[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]propane-1-sulfonic acid
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCS(=O)(=O)O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H34F2N8O3S/c1-18(2)38-19(3)33-27-22(29)13-21(14-24(27)38)26-23(30)16-32-28(35-26)34-25-6-5-20(15-31-25)17-37-10-8-36(9-11-37)7-4-12-42(39,40)41/h5-6,13-16,18H,4,7-12,17H2,1-3H3,(H,39,40,41)(H,31,32,34,35)
• InChIKey: CFKQQCCRUKZKRS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[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]propane-1-sulfonic acid?

The IUPAC name of 3-[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]propane-1-sulfonic acid (CID 146206398) is 3-[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]propane-1-sulfonic acid.

What is the SMILES notation for 3-[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]propane-1-sulfonic acid?

The canonical SMILES for 3-[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]propane-1-sulfonic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCS(=O)(=O)O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[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]propane-1-sulfonic acid?

The InChIKey is CFKQQCCRUKZKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O3S/c1-18(2)38-19(3)33-27-22(29)13-21(14-24(27)38)26-23(30)16-32-28(35-26)34-25-6-5-20(15-31-25)17-37-10-8-36(9-11-37)7-4-12-42(39,40)41/h5-6,13-16,18H,4,7-12,17H2,1-3H3,(H,39,40,41)(H,31,32,34,35).

What are the key properties of 3-[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]propane-1-sulfonic acid?

3-[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]propane-1-sulfonic acid has a molecular weight of 600.70 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]propane-1-sulfonic acid is sourced from PubChem (CID 146206398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).