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

C34H54FN5O3Si2 — CID 71128317

IUPAC2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cc1F
InChIInChI=1S/C34H54FN5O3Si2/c1-34(2,41)32-29(35)18-27(20-36-32)28-21-37-40-31(19-30(38-33(28)40)26-16-24-9-10-25(15-24)17-26)39(22-42-11-13-44(3,4)5)23-43-12-14-45(6,7)8/h18-21,24-26,41H,9-17,22-23H2,1-8H3/t24-,25+,26?
InChIKeyOSDZKSATDRPMBI-IQCGEYIDSA-N
MW656.01 g/mol
LogP7.88
Rot. Bonds14

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

2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol (PubChem CID 71128317) has the molecular formula C34H54FN5O3Si2 and a molecular weight of 656.01 g/mol. Its IUPAC name is 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
PubChem CID71128317
Molecular FormulaC34H54FN5O3Si2
Molecular Weight656.01 g/mol
Exact Mass655.37
IUPAC Name2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cc1F
InChIInChI=1S/C34H54FN5O3Si2/c1-34(2,41)32-29(35)18-27(20-36-32)28-21-37-40-31(19-30(38-33(28)40)26-16-24-9-10-25(15-24)17-26)39(22-42-11-13-44(3,4)5)23-43-12-14-45(6,7)8/h18-21,24-26,41H,9-17,22-23H2,1-8H3/t24-,25+,26?
InChIKeyOSDZKSATDRPMBI-IQCGEYIDSA-N
XLogP7.88
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.01
LogP ≤ 57.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol (CID 71128317) is 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol is CC(C)(O)c1ncc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cc1F.
What is the InChIKey of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol?
The InChIKey is OSDZKSATDRPMBI-IQCGEYIDSA-N. The full InChI is InChI=1S/C34H54FN5O3Si2/c1-34(2,41)32-29(35)18-27(20-36-32)28-21-37-40-31(19-30(38-33(28)40)26-16-24-9-10-25(15-24)17-26)39(22-42-11-13-44(3,4)5)23-43-12-14-45(6,7)8/h18-21,24-26,41H,9-17,22-23H2,1-8H3/t24-,25+,26?.
What are the key properties of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol?
2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol has a molecular weight of 656.01 g/mol, XLogP of 7.88, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71128317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).