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

C32H51N5O3Si2 — CID 71128170

IUPAC[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(CO)nc3)cnn12
InChIInChI=1S/C32H51N5O3Si2/c1-41(2,3)13-11-39-22-36(23-40-12-14-42(4,5)6)31-18-30(27-16-24-7-8-25(15-24)17-27)35-32-29(20-34-37(31)32)26-9-10-28(21-38)33-19-26/h9-10,18-20,24-25,27,38H,7-8,11-17,21-23H2,1-6H3/t24-,25+,27?
InChIKeyKCXMYIRXKWLOJR-YHQISMHQSA-N
MW609.96 g/mol
LogP7.01
Rot. Bonds14

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

[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol (PubChem CID 71128170) has the molecular formula C32H51N5O3Si2 and a molecular weight of 609.96 g/mol. Its IUPAC name is [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol
PubChem CID71128170
Molecular FormulaC32H51N5O3Si2
Molecular Weight609.96 g/mol
Exact Mass609.35
IUPAC Name[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(CO)nc3)cnn12
InChIInChI=1S/C32H51N5O3Si2/c1-41(2,3)13-11-39-22-36(23-40-12-14-42(4,5)6)31-18-30(27-16-24-7-8-25(15-24)17-27)35-32-29(20-34-37(31)32)26-9-10-28(21-38)33-19-26/h9-10,18-20,24-25,27,38H,7-8,11-17,21-23H2,1-6H3/t24-,25+,27?
InChIKeyKCXMYIRXKWLOJR-YHQISMHQSA-N
XLogP7.01
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 57.01
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 [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol (CID 71128170) is [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(CO)nc3)cnn12.
What is the InChIKey of [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol?
The InChIKey is KCXMYIRXKWLOJR-YHQISMHQSA-N. The full InChI is InChI=1S/C32H51N5O3Si2/c1-41(2,3)13-11-39-22-36(23-40-12-14-42(4,5)6)31-18-30(27-16-24-7-8-25(15-24)17-27)35-32-29(20-34-37(31)32)26-9-10-28(21-38)33-19-26/h9-10,18-20,24-25,27,38H,7-8,11-17,21-23H2,1-6H3/t24-,25+,27?.
What are the key properties of [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol?
[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol has a molecular weight of 609.96 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 71128170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).