tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate

C28H39BrN8O5 — CID 90724227

About tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate

tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate (PubChem CID 90724227) has the molecular formula C28H39BrN8O5 and a molecular weight of 647.58 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate
• PubChem CID: 90724227
• Molecular Formula: C28H39BrN8O5
• Molecular Weight: 647.58 g/mol
• Exact Mass: 646.22
• IUPAC Name: tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate
• SMILES: CON=C(C)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(NC(=O)OC(C)(C)C)c2Br)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39BrN8O5/c1-16(34-40-9)20-11-10-17(15-36(20)26(39)42-28(5,6)7)22-21(29)24(33-25(38)41-27(2,3)4)37-23(32-22)19(13-31-37)18-12-30-35(8)14-18/h12-14,17,20H,10-11,15H2,1-9H3,(H,33,38)/t17-,20-/m0/s1
• InChIKey: ZTUYFGHUBLIMMC-PXNSSMCTSA-N
• XLogP: 5.74
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.58
LogP ≤ 5	5.74
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)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate (CID 90724227) is tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate is CON=C(C)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(NC(=O)OC(C)(C)C)c2Br)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate?

The InChIKey is ZTUYFGHUBLIMMC-PXNSSMCTSA-N. The full InChI is InChI=1S/C28H39BrN8O5/c1-16(34-40-9)20-11-10-17(15-36(20)26(39)42-28(5,6)7)22-21(29)24(33-25(38)41-27(2,3)4)37-23(32-22)19(13-31-37)18-12-30-35(8)14-18/h12-14,17,20H,10-11,15H2,1-9H3,(H,33,38)/t17-,20-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate?

tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate has a molecular weight of 647.58 g/mol, XLogP of 5.74, 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)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(N-methoxy-C-methylcarbonimidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 90724227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).