2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol

C34H55N5O3Si2 — CID 71128285

IUPAC2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CC5CC[C@@H](C5)C4)nc23)cn1
InChIInChI=1S/C34H55N5O3Si2/c1-34(2,40)31-12-11-27(21-35-31)29-22-36-39-32(20-30(37-33(29)39)28-18-25-9-10-26(17-25)19-28)38(23-41-13-15-43(3,4)5)24-42-14-16-44(6,7)8/h11-12,20-22,25-26,28,40H,9-10,13-19,23-24H2,1-8H3/t25-,26?,28?/m0/s1
InChIKeyXXYLNWWDTXZLJU-MRNPYCGKSA-N
MW638.02 g/mol
LogP7.74
Rot. Bonds14

About 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol

2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol (PubChem CID 71128285) has the molecular formula C34H55N5O3Si2 and a molecular weight of 638.02 g/mol. Its IUPAC name is 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol
PubChem CID71128285
Molecular FormulaC34H55N5O3Si2
Molecular Weight638.02 g/mol
Exact Mass637.38
IUPAC Name2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CC5CC[C@@H](C5)C4)nc23)cn1
InChIInChI=1S/C34H55N5O3Si2/c1-34(2,40)31-12-11-27(21-35-31)29-22-36-39-32(20-30(37-33(29)39)28-18-25-9-10-26(17-25)19-28)38(23-41-13-15-43(3,4)5)24-42-14-16-44(6,7)8/h11-12,20-22,25-26,28,40H,9-10,13-19,23-24H2,1-8H3/t25-,26?,28?/m0/s1
InChIKeyXXYLNWWDTXZLJU-MRNPYCGKSA-N
XLogP7.74
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.02
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol (CID 71128285) is 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CC5CC[C@@H](C5)C4)nc23)cn1.
What is the InChIKey of 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is XXYLNWWDTXZLJU-MRNPYCGKSA-N. The full InChI is InChI=1S/C34H55N5O3Si2/c1-34(2,40)31-12-11-27(21-35-31)29-22-36-39-32(20-30(37-33(29)39)28-18-25-9-10-26(17-25)19-28)38(23-41-13-15-43(3,4)5)24-42-14-16-44(6,7)8/h11-12,20-22,25-26,28,40H,9-10,13-19,23-24H2,1-8H3/t25-,26?,28?/m0/s1.
What are the key properties of 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol?
2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 638.02 g/mol, XLogP of 7.74, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71128285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).