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

C54H76N14O10 — CID 160979606

IUPACtert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(=O)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.CC(O)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39N7O5.C27H37N7O5/c2*1-16(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/h11-14,16-17,21,35H,9-10,15H2,1-8H3,(H,31,36);11-14,17,21H,9-10,15H2,1-8H3,(H,31,36)/t16?,17-,21-;17-,21-/m00/s1
InChIKeySZIKITMXWCWPLM-GYGYZYDBSA-N
MW1081.29 g/mol
LogP8.89
Rot. Bonds8

About tert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-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-acetyl-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-(1-hydroxyethyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 160979606) has the molecular formula C54H76N14O10 and a molecular weight of 1081.29 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-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 Nametert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID160979606
Molecular FormulaC54H76N14O10
Molecular Weight1081.29 g/mol
Exact Mass1080.59
IUPAC Nametert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(=O)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.CC(O)[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39N7O5.C27H37N7O5/c2*1-16(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/h11-14,16-17,21,35H,9-10,15H2,1-8H3,(H,31,36);11-14,17,21H,9-10,15H2,1-8H3,(H,31,36)/t16?,17-,21-;17-,21-/m00/s1
InChIKeySZIKITMXWCWPLM-GYGYZYDBSA-N
XLogP8.89
TPSA269.06 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.29
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-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-acetyl-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-(1-hydroxyethyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 160979606) is tert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-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-acetyl-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-(1-hydroxyethyl)-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-acetyl-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-(1-hydroxyethyl)-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)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(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.CC(O)[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-acetyl-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-(1-hydroxyethyl)-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 SZIKITMXWCWPLM-GYGYZYDBSA-N. The full InChI is InChI=1S/C27H39N7O5.C27H37N7O5/c2*1-16(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/h11-14,16-17,21,35H,9-10,15H2,1-8H3,(H,31,36);11-14,17,21H,9-10,15H2,1-8H3,(H,31,36)/t16?,17-,21-;17-,21-/m00/s1.
What are the key properties of tert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-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-acetyl-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-(1-hydroxyethyl)-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 1081.29 g/mol, XLogP of 8.89, 8 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-acetyl-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-(1-hydroxyethyl)-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 160979606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).