tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C28H40N8O5 — CID 90920123

About tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 90920123) has the molecular formula C28H40N8O5 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 90920123
• Molecular Formula: C28H40N8O5
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.31
• IUPAC Name: tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CON=C(C)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40N8O5/c1-17(33-39-9)22-11-10-18(16-35(22)26(38)41-28(5,6)7)21-12-23(32-25(37)40-27(2,3)4)36-24(31-21)20(14-30-36)19-13-29-34(8)15-19/h12-15,18,22H,10-11,16H2,1-9H3,(H,32,37)/t18-,22-/m0/s1
• InChIKey: STWCWWPLVUGNIV-AVRDEDQJSA-N
• XLogP: 4.98
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 90920123) is tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CON=C(C)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is STWCWWPLVUGNIV-AVRDEDQJSA-N. The full InChI is InChI=1S/C28H40N8O5/c1-17(33-39-9)22-11-10-18(16-35(22)26(38)41-28(5,6)7)21-12-23(32-25(37)40-27(2,3)4)36-24(31-21)20(14-30-36)19-13-29-34(8)15-19/h12-15,18,22H,10-11,16H2,1-9H3,(H,32,37)/t18-,22-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-(N-methoxy-C-methylcarbonimidoyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90920123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).