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

C33H53N5O4Si2 — CID 71128300

IUPAC1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)CO)nc3)cnn12
InChIInChI=1S/C33H53N5O4Si2/c1-43(2,3)13-11-41-22-37(23-42-12-14-44(4,5)6)32-18-30(27-16-24-7-8-25(15-24)17-27)36-33-28(20-35-38(32)33)26-9-10-29(34-19-26)31(40)21-39/h9-10,18-20,24-25,27,31,39-40H,7-8,11-17,21-23H2,1-6H3/t24-,25+,27?,31?
InChIKeyIWLYOTHMINNTLL-VPIFNSMYSA-N
MW639.99 g/mol
LogP6.54
Rot. Bonds15

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

1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 71128300) has the molecular formula C33H53N5O4Si2 and a molecular weight of 639.99 g/mol. Its IUPAC name is 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID71128300
Molecular FormulaC33H53N5O4Si2
Molecular Weight639.99 g/mol
Exact Mass639.36
IUPAC Name1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)CO)nc3)cnn12
InChIInChI=1S/C33H53N5O4Si2/c1-43(2,3)13-11-41-22-37(23-42-12-14-44(4,5)6)32-18-30(27-16-24-7-8-25(15-24)17-27)36-33-28(20-35-38(32)33)26-9-10-29(34-19-26)31(40)21-39/h9-10,18-20,24-25,27,31,39-40H,7-8,11-17,21-23H2,1-6H3/t24-,25+,27?,31?
InChIKeyIWLYOTHMINNTLL-VPIFNSMYSA-N
XLogP6.54
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.99
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol (CID 71128300) is 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)CO)nc3)cnn12.
What is the InChIKey of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is IWLYOTHMINNTLL-VPIFNSMYSA-N. The full InChI is InChI=1S/C33H53N5O4Si2/c1-43(2,3)13-11-41-22-37(23-42-12-14-44(4,5)6)32-18-30(27-16-24-7-8-25(15-24)17-27)36-33-28(20-35-38(32)33)26-9-10-29(34-19-26)31(40)21-39/h9-10,18-20,24-25,27,31,39-40H,7-8,11-17,21-23H2,1-6H3/t24-,25+,27?,31?.
What are the key properties of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol?
1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 639.99 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 71128300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).