(5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid

C26H36N5O4P — CID 170358082

About (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid

(5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid (PubChem CID 170358082) has the molecular formula C26H36N5O4P and a molecular weight of 513.58 g/mol. Its IUPAC name is (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid
• PubChem CID: 170358082
• Molecular Formula: C26H36N5O4P
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.25
• IUPAC Name: (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid
• SMILES: CC(C)c1cnn2c(NCc3cccc(P(C)(C)=O)c3)cc(O[C@@H]3CCC(C)(C)N(C(=O)O)C3)nc12
• InChI: InChI=1S/C26H36N5O4P/c1-17(2)21-15-28-31-22(27-14-18-8-7-9-20(12-18)36(5,6)34)13-23(29-24(21)31)35-19-10-11-26(3,4)30(16-19)25(32)33/h7-9,12-13,15,17,19,27H,10-11,14,16H2,1-6H3,(H,32,33)/t19-/m1/s1
• InChIKey: BGSAYDDGYRFTNO-LJQANCHMSA-N
• XLogP: 5.01
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid?

The IUPAC name of (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid (CID 170358082) is (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid.

What is the SMILES notation for (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid?

The canonical SMILES for (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid is CC(C)c1cnn2c(NCc3cccc(P(C)(C)=O)c3)cc(O[C@@H]3CCC(C)(C)N(C(=O)O)C3)nc12.

What is the InChIKey of (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid?

The InChIKey is BGSAYDDGYRFTNO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36N5O4P/c1-17(2)21-15-28-31-22(27-14-18-8-7-9-20(12-18)36(5,6)34)13-23(29-24(21)31)35-19-10-11-26(3,4)30(16-19)25(32)33/h7-9,12-13,15,17,19,27H,10-11,14,16H2,1-6H3,(H,32,33)/t19-/m1/s1.

What are the key properties of (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid?

(5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid has a molecular weight of 513.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 170358082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).