1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

C48H60N14O6 — CID 157483560

About 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 157483560) has the molecular formula C48H60N14O6 and a molecular weight of 929.10 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
• PubChem CID: 157483560
• Molecular Formula: C48H60N14O6
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.48
• IUPAC Name: 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
• SMILES: Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)NC4)nc23)cn1
• InChI: InChI=1S/C28H33N7O4.C20H27N7O2/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20;1-20(2,3)29-19(28)15-6-5-12(8-22-15)16-7-17(21)27-18(25-16)14(10-24-27)13-9-23-26(4)11-13/h5-9,12-15,19,23H,10-11,16-17,29H2,1-4H3;7,9-12,15,22H,5-6,8,21H2,1-4H3/t19-,23-;12-,15-/m00/s1
• InChIKey: BWLBIQPMCRMPRK-AKLIURGPSA-N
• XLogP: 5.83
• TPSA: 242.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.10
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 157483560) is 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)NC4)nc23)cn1.

What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

The InChIKey is BWLBIQPMCRMPRK-AKLIURGPSA-N. The full InChI is InChI=1S/C28H33N7O4.C20H27N7O2/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20;1-20(2,3)29-19(28)15-6-5-12(8-22-15)16-7-17(21)27-18(25-16)14(10-24-27)13-9-23-26(4)11-13/h5-9,12-15,19,23H,10-11,16-17,29H2,1-4H3;7,9-12,15,22H,5-6,8,21H2,1-4H3/t19-,23-;12-,15-/m00/s1.

What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 929.10 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 157483560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).