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

C29H31ClFN6O2+ — CID 130430373

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

[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 130430373) has the molecular formula C29H31ClFN6O2+ and a molecular weight of 550.06 g/mol. Its IUPAC name is [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate
• PubChem CID: 130430373
• Molecular Formula: C29H31ClFN6O2+
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.22
• IUPAC Name: [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate
• SMILES: CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1CNC[C@H](C)OC(=O)c1ccc[n+](C)c1
• InChI: InChI=1S/C29H31ClFN6O2/c1-18(2)24-16-34-27(23-12-22(30)7-8-25(23)31)36-28(24)35-26-9-10-32-14-21(26)15-33-13-19(3)39-29(38)20-6-5-11-37(4)17-20/h5-12,14,16-19,33H,13,15H2,1-4H3,(H,32,34,35,36)/q+1/t19-/m0/s1
• InChIKey: RBTGUQFAXAHOHM-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 92.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate?

The IUPAC name of [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate (CID 130430373) is [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate.

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

The canonical SMILES for [(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1CNC[C@H](C)OC(=O)c1ccc[n+](C)c1.

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

The InChIKey is RBTGUQFAXAHOHM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31ClFN6O2/c1-18(2)24-16-34-27(23-12-22(30)7-8-25(23)31)36-28(24)35-26-9-10-32-14-21(26)15-33-13-19(3)39-29(38)20-6-5-11-37(4)17-20/h5-12,14,16-19,33H,13,15H2,1-4H3,(H,32,34,35,36)/q+1/t19-/m0/s1.

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

[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 5.36, 10 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]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 130430373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).