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

C34H53BrFN5O3Si2 — CID 71128318

IUPAC2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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)c(Br)c(C4C[C@H]5CC[C@@H](C4)C5)nc23)cc1F
InChIInChI=1S/C34H53BrFN5O3Si2/c1-34(2,42)31-28(36)18-26(19-37-31)27-20-38-41-32(27)39-30(25-16-23-9-10-24(15-23)17-25)29(35)33(41)40(21-43-11-13-45(3,4)5)22-44-12-14-46(6,7)8/h18-20,23-25,42H,9-17,21-22H2,1-8H3/t23-,24+,25?
InChIKeyXEAWQVJTCNOJMU-XMGLRAKGSA-N
MW734.90 g/mol
LogP8.65
Rot. Bonds14

About 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol (PubChem CID 71128318) has the molecular formula C34H53BrFN5O3Si2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
PubChem CID71128318
Molecular FormulaC34H53BrFN5O3Si2
Molecular Weight734.90 g/mol
Exact Mass733.29
IUPAC Name2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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)c(Br)c(C4C[C@H]5CC[C@@H](C4)C5)nc23)cc1F
InChIInChI=1S/C34H53BrFN5O3Si2/c1-34(2,42)31-28(36)18-26(19-37-31)27-20-38-41-32(27)39-30(25-16-23-9-10-24(15-23)17-25)29(35)33(41)40(21-43-11-13-45(3,4)5)22-44-12-14-46(6,7)8/h18-20,23-25,42H,9-17,21-22H2,1-8H3/t23-,24+,25?
InChIKeyXEAWQVJTCNOJMU-XMGLRAKGSA-N
XLogP8.65
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 58.65
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 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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-bromopyrazolo[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-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol (CID 71128318) is 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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-bromopyrazolo[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-bromopyrazolo[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)c(Br)c(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]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol?
The InChIKey is XEAWQVJTCNOJMU-XMGLRAKGSA-N. The full InChI is InChI=1S/C34H53BrFN5O3Si2/c1-34(2,42)31-28(36)18-26(19-37-31)27-20-38-41-32(27)39-30(25-16-23-9-10-24(15-23)17-25)29(35)33(41)40(21-43-11-13-45(3,4)5)22-44-12-14-46(6,7)8/h18-20,23-25,42H,9-17,21-22H2,1-8H3/t23-,24+,25?.
What are the key properties of 2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol has a molecular weight of 734.90 g/mol, XLogP of 8.65, 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]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).