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

C36H59N5O3Si2 — CID 71128167

IUPAC3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
InChIInChI=1S/C36H59N5O3Si2/c1-9-36(42,10-2)33-14-13-29(23-37-33)31-24-38-41-34(22-32(39-35(31)41)30-20-27-11-12-28(19-27)21-30)40(25-43-15-17-45(3,4)5)26-44-16-18-46(6,7)8/h13-14,22-24,27-28,30,42H,9-12,15-21,25-26H2,1-8H3/t27-,28+,30?
InChIKeyRKNCUBSOVOPAJD-SCPSXFHPSA-N
MW666.07 g/mol
LogP8.52
Rot. Bonds16

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

3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol (PubChem CID 71128167) has the molecular formula C36H59N5O3Si2 and a molecular weight of 666.07 g/mol. Its IUPAC name is 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol.

Molecular Properties

Compound Name3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol
PubChem CID71128167
Molecular FormulaC36H59N5O3Si2
Molecular Weight666.07 g/mol
Exact Mass665.42
IUPAC Name3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
InChIInChI=1S/C36H59N5O3Si2/c1-9-36(42,10-2)33-14-13-29(23-37-33)31-24-38-41-34(22-32(39-35(31)41)30-20-27-11-12-28(19-27)21-30)40(25-43-15-17-45(3,4)5)26-44-16-18-46(6,7)8/h13-14,22-24,27-28,30,42H,9-12,15-21,25-26H2,1-8H3/t27-,28+,30?
InChIKeyRKNCUBSOVOPAJD-SCPSXFHPSA-N
XLogP8.52
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.07
LogP ≤ 58.52
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 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol?
The IUPAC name of 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol (CID 71128167) is 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol.
What is the SMILES notation for 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol?
The canonical SMILES for 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.
What is the InChIKey of 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol?
The InChIKey is RKNCUBSOVOPAJD-SCPSXFHPSA-N. The full InChI is InChI=1S/C36H59N5O3Si2/c1-9-36(42,10-2)33-14-13-29(23-37-33)31-24-38-41-34(22-32(39-35(31)41)30-20-27-11-12-28(19-27)21-30)40(25-43-15-17-45(3,4)5)26-44-16-18-46(6,7)8/h13-14,22-24,27-28,30,42H,9-12,15-21,25-26H2,1-8H3/t27-,28+,30?.
What are the key properties of 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol?
3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol has a molecular weight of 666.07 g/mol, XLogP of 8.52, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol is sourced from PubChem (CID 71128167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).