[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate

C27H40N7O3+ — CID 71148293

About [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate

[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 71148293) has the molecular formula C27H40N7O3+ and a molecular weight of 510.66 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 71148293
• Molecular Formula: C27H40N7O3+
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.32
• IUPAC Name: [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CCc1cnn2c(NCc3ccc[n+](OC)c3)cc(N[C@H]3CCCC[C@H]3COC(=O)[C@@H](N)C(C)C)nc12
• InChI: InChI=1S/C27H40N7O3/c1-5-20-15-30-34-24(29-14-19-9-8-12-33(16-19)36-4)13-23(32-26(20)34)31-22-11-7-6-10-21(22)17-37-27(35)25(28)18(2)3/h8-9,12-13,15-16,18,21-22,25,29H,5-7,10-11,14,17,28H2,1-4H3,(H,31,32)/q+1/t21-,22-,25-/m0/s1
• InChIKey: SOTHVUHUMNXCRL-HWBMXIPRSA-N
• XLogP: 2.75
• TPSA: 119.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate (CID 71148293) is [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate is CCc1cnn2c(NCc3ccc[n+](OC)c3)cc(N[C@H]3CCCC[C@H]3COC(=O)[C@@H](N)C(C)C)nc12.

What is the InChIKey of [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is SOTHVUHUMNXCRL-HWBMXIPRSA-N. The full InChI is InChI=1S/C27H40N7O3/c1-5-20-15-30-34-24(29-14-19-9-8-12-33(16-19)36-4)13-23(32-26(20)34)31-22-11-7-6-10-21(22)17-37-27(35)25(28)18(2)3/h8-9,12-13,15-16,18,21-22,25,29H,5-7,10-11,14,17,28H2,1-4H3,(H,31,32)/q+1/t21-,22-,25-/m0/s1.

What are the key properties of [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate?

[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 510.66 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 71148293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).