tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate

C32H43N9O6 — CID 138620594

IUPACtert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate
SMILESCc1ccc(-n2nc(N3CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/C32H43N9O6/c1-24-6-7-26(34-21-24)41-27(36-31(43)25-22-35-40-9-5-8-33-30(25)40)20-28(37-41)39-12-10-38(11-13-39)14-15-44-16-17-45-18-19-46-23-29(42)47-32(2,3)4/h5-9,20-22H,10-19,23H2,1-4H3,(H,36,43)
InChIKeySJJXNNYFOGKFNK-UHFFFAOYSA-N
MW649.75 g/mol
LogP2.38
Rot. Bonds15

About tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 138620594) has the molecular formula C32H43N9O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate
PubChem CID138620594
Molecular FormulaC32H43N9O6
Molecular Weight649.75 g/mol
Exact Mass649.33
IUPAC Nametert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate
SMILESCc1ccc(-n2nc(N3CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/C32H43N9O6/c1-24-6-7-26(34-21-24)41-27(36-31(43)25-22-35-40-9-5-8-33-30(25)40)20-28(37-41)39-12-10-38(11-13-39)14-15-44-16-17-45-18-19-46-23-29(42)47-32(2,3)4/h5-9,20-22H,10-19,23H2,1-4H3,(H,36,43)
InChIKeySJJXNNYFOGKFNK-UHFFFAOYSA-N
XLogP2.38
TPSA150.47 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate (CID 138620594) is tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate is Cc1ccc(-n2nc(N3CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is SJJXNNYFOGKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O6/c1-24-6-7-26(34-21-24)41-27(36-31(43)25-22-35-40-9-5-8-33-30(25)40)20-28(37-41)39-12-10-38(11-13-39)14-15-44-16-17-45-18-19-46-23-29(42)47-32(2,3)4/h5-9,20-22H,10-19,23H2,1-4H3,(H,36,43).
What are the key properties of tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 649.75 g/mol, XLogP of 2.38, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 138620594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).