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

C53H60N14O8 — CID 162150906

IUPAC1-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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OCc1ccccc1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1
InChIInChI=1S/C28H33N7O4.C25H27N7O4/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;1-30-13-18(11-27-30)19-12-28-32-22(26)10-20(29-23(19)32)17-8-9-21(24(33)35-2)31(14-17)25(34)36-15-16-6-4-3-5-7-16/h5-9,12-15,19,23H,10-11,16-17,29H2,1-4H3;3-7,10-13,17,21H,8-9,14-15,26H2,1-2H3/t19-,23-;17-,21-/m00/s1
InChIKeyZLERNMIWJLDLJW-FJWBLRDZSA-N
MW1021.15 g/mol
LogP6.71
Rot. Bonds10

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

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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 162150906) has the molecular formula C53H60N14O8 and a molecular weight of 1021.15 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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID162150906
Molecular FormulaC53H60N14O8
Molecular Weight1021.15 g/mol
Exact Mass1020.47
IUPAC Name1-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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OCc1ccccc1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1
InChIInChI=1S/C28H33N7O4.C25H27N7O4/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;1-30-13-18(11-27-30)19-12-28-32-22(26)10-20(29-23(19)32)17-8-9-21(24(33)35-2)31(14-17)25(34)36-15-16-6-4-3-5-7-16/h5-9,12-15,19,23H,10-11,16-17,29H2,1-4H3;3-7,10-13,17,21H,8-9,14-15,26H2,1-2H3/t19-,23-;17-,21-/m00/s1
InChIKeyZLERNMIWJLDLJW-FJWBLRDZSA-N
XLogP6.71
TPSA259.74 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.15
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate with MolForge

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Related Compounds

3-[(5S)-5-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 146410409
3-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 146410442
3-[(5S)-5-[4-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 156767395
3-[5-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 157168720
tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole
CID 159611920
3-[(5S)-5-[4-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 162486109
3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 163825043
3-[5-[4-[3-[4-[6-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 166784304
3-[5-[4-[[4-[6-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 166784331
3-[5-[3-[[4-[6-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 166784360
1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891167
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891200

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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 162150906) 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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.
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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OCc1ccccc1.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is ZLERNMIWJLDLJW-FJWBLRDZSA-N. The full InChI is InChI=1S/C28H33N7O4.C25H27N7O4/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;1-30-13-18(11-27-30)19-12-28-32-22(26)10-20(29-23(19)32)17-8-9-21(24(33)35-2)31(14-17)25(34)36-15-16-6-4-3-5-7-16/h5-9,12-15,19,23H,10-11,16-17,29H2,1-4H3;3-7,10-13,17,21H,8-9,14-15,26H2,1-2H3/t19-,23-;17-,21-/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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 1021.15 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 20 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;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 162150906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).