tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C27H39N7O5 — CID 143440094

About tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 143440094) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 143440094
• Molecular Formula: C27H39N7O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.30
• IUPAC Name: tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CC(=O)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(C4=CN(C)NC4)c3n2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N7O5/c1-16(35)21-10-9-17(15-33(21)25(37)39-27(5,6)7)20-11-22(31-24(36)38-26(2,3)4)34-23(30-20)19(13-29-34)18-12-28-32(8)14-18/h11,13-14,17,21,28H,9-10,12,15H2,1-8H3,(H,31,36)/t17-,21-/m0/s1
• InChIKey: CUQYBXXSGFKQAO-UWJYYQICSA-N
• XLogP: 3.94
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 143440094) is tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(=O)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(C4=CN(C)NC4)c3n2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is CUQYBXXSGFKQAO-UWJYYQICSA-N. The full InChI is InChI=1S/C27H39N7O5/c1-16(35)21-10-9-17(15-33(21)25(37)39-27(5,6)7)20-11-22(31-24(36)38-26(2,3)4)34-23(30-20)19(13-29-34)18-12-28-32(8)14-18/h11,13-14,17,21,28H,9-10,12,15H2,1-8H3,(H,31,36)/t17-,21-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-acetyl-5-[3-(2-methyl-1,5-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143440094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).