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

C47H56N14O8 — CID 157241797

IUPAC1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CCCN1C(=O)OC(C)(C)C.COC(=O)C1C(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N7O4.C22H29N7O4/c1-30-14-17(12-27-30)19-13-28-32-21(26)11-20(29-23(19)32)18-9-6-10-31(22(18)24(33)35-2)25(34)36-15-16-7-4-3-5-8-16;1-22(2,3)33-21(31)28-8-6-7-14(18(28)20(30)32-5)16-9-17(23)29-19(26-16)15(11-25-29)13-10-24-27(4)12-13/h3-5,7-8,11-14,18,22H,6,9-10,15,26H2,1-2H3;9-12,14,18H,6-8,23H2,1-5H3
InChIKeyAVHLQNZCNYBBME-UHFFFAOYSA-N
MW945.05 g/mol
LogP5.14
Rot. Bonds8

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

1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 157241797) has the molecular formula C47H56N14O8 and a molecular weight of 945.05 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[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-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID157241797
Molecular FormulaC47H56N14O8
Molecular Weight945.05 g/mol
Exact Mass944.44
IUPAC Name1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CCCN1C(=O)OC(C)(C)C.COC(=O)C1C(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N7O4.C22H29N7O4/c1-30-14-17(12-27-30)19-13-28-32-21(26)11-20(29-23(19)32)18-9-6-10-31(22(18)24(33)35-2)25(34)36-15-16-7-4-3-5-8-16;1-22(2,3)33-21(31)28-8-6-7-14(18(28)20(30)32-5)16-9-17(23)29-19(26-16)15(11-25-29)13-10-24-27(4)12-13/h3-5,7-8,11-14,18,22H,6,9-10,15,26H2,1-2H3;9-12,14,18H,6-8,23H2,1-5H3
InChIKeyAVHLQNZCNYBBME-UHFFFAOYSA-N
XLogP5.14
TPSA259.74 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.05
LogP ≤ 55.14
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-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[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-[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-[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-[[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
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
CID 57891216
1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891249
Benzyl 4-acetyl-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 57891289
1-O-benzyl 2-O-tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891352
1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 58173316

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[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-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 157241797) is 1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[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-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[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-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is COC(=O)C1C(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CCCN1C(=O)OC(C)(C)C.COC(=O)C1C(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is AVHLQNZCNYBBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4.C22H29N7O4/c1-30-14-17(12-27-30)19-13-28-32-21(26)11-20(29-23(19)32)18-9-6-10-31(22(18)24(33)35-2)25(34)36-15-16-7-4-3-5-8-16;1-22(2,3)33-21(31)28-8-6-7-14(18(28)20(30)32-5)16-9-17(23)29-19(26-16)15(11-25-29)13-10-24-27(4)12-13/h3-5,7-8,11-14,18,22H,6,9-10,15,26H2,1-2H3;9-12,14,18H,6-8,23H2,1-5H3.
What are the key properties of 1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 945.05 g/mol, XLogP of 5.14, 8 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-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 157241797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).