[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide

C29H29ClFIN6O3 — CID 130430361

About [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide

[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 130430361) has the molecular formula C29H29ClFIN6O3 and a molecular weight of 690.95 g/mol. Its IUPAC name is [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide
• PubChem CID: 130430361
• Molecular Formula: C29H29ClFIN6O3
• Molecular Weight: 690.95 g/mol
• Exact Mass: 690.10
• IUPAC Name: [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide
• SMILES: CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC[C@H](C)OC(=O)c1ccc[n+](C)c1.[I-]
• InChI: InChI=1S/C29H28ClFN6O3.HI/c1-17(2)22-15-33-26(21-12-20(30)7-8-24(21)31)36-27(22)35-25-9-10-32-14-23(25)28(38)34-13-18(3)40-29(39)19-6-5-11-37(4)16-19;/h5-12,14-18H,13H2,1-4H3,(H-,32,33,34,35,36,38);1H/t18-;/m0./s1
• InChIKey: LJXVDTGIVXTGLR-FERBBOLQSA-N
• XLogP: 2.00
• TPSA: 109.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.95
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide?

The IUPAC name of [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide (CID 130430361) is [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide.

What is the SMILES notation for [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide?

The canonical SMILES for [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC[C@H](C)OC(=O)c1ccc[n+](C)c1.[I-].

What is the InChIKey of [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide?

The InChIKey is LJXVDTGIVXTGLR-FERBBOLQSA-N. The full InChI is InChI=1S/C29H28ClFN6O3.HI/c1-17(2)22-15-33-26(21-12-20(30)7-8-24(21)31)36-27(22)35-25-9-10-32-14-23(25)28(38)34-13-18(3)40-29(39)19-6-5-11-37(4)16-19;/h5-12,14-18H,13H2,1-4H3,(H-,32,33,34,35,36,38);1H/t18-;/m0./s1.

What are the key properties of [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide?

[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 690.95 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 130430361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).