2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol

C38H60FN5O4Si2 — CID 89296960

IUPAC2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
SMILESC=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3cnc(C(C)(C)O)c(F)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H60FN5O4Si2/c1-11-48-26(2)33-34(29-19-27-12-13-28(18-27)20-29)42-36-31(30-21-32(39)35(40-22-30)38(3,4)45)23-41-44(36)37(33)43(24-46-14-16-49(5,6)7)25-47-15-17-50(8,9)10/h21-23,27-29,45H,2,11-20,24-25H2,1,3-10H3/t27-,28+,29?
InChIKeyQQXFOVFABRHBAV-ULJKERAFSA-N
MW726.10 g/mol
LogP8.89
Rot. Bonds17

About 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)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]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol (PubChem CID 89296960) has the molecular formula C38H60FN5O4Si2 and a molecular weight of 726.10 g/mol. Its IUPAC name is 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)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]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
PubChem CID89296960
Molecular FormulaC38H60FN5O4Si2
Molecular Weight726.10 g/mol
Exact Mass725.42
IUPAC Name2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
SMILESC=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3cnc(C(C)(C)O)c(F)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H60FN5O4Si2/c1-11-48-26(2)33-34(29-19-27-12-13-28(18-27)20-29)42-36-31(30-21-32(39)35(40-22-30)38(3,4)45)23-41-44(36)37(33)43(24-46-14-16-49(5,6)7)25-47-15-17-50(8,9)10/h21-23,27-29,45H,2,11-20,24-25H2,1,3-10H3/t27-,28+,29?
InChIKeyQQXFOVFABRHBAV-ULJKERAFSA-N
XLogP8.89
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.10
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol with MolForge

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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]-6-(1-ethoxyethenyl)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]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol (CID 89296960) is 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)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]-6-(1-ethoxyethenyl)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]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol is C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3cnc(C(C)(C)O)c(F)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol?
The InChIKey is QQXFOVFABRHBAV-ULJKERAFSA-N. The full InChI is InChI=1S/C38H60FN5O4Si2/c1-11-48-26(2)33-34(29-19-27-12-13-28(18-27)20-29)42-36-31(30-21-32(39)35(40-22-30)38(3,4)45)23-41-44(36)37(33)43(24-46-14-16-49(5,6)7)25-47-15-17-50(8,9)10/h21-23,27-29,45H,2,11-20,24-25H2,1,3-10H3/t27-,28+,29?.
What are the key properties of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)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]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol has a molecular weight of 726.10 g/mol, XLogP of 8.89, 17 rotatable bonds, 1 hydrogen bond donors, and 9 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]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 89296960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).