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

C32H49N5O3Si2 — CID 89296937

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

5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde (PubChem CID 89296937) has the molecular formula C32H49N5O3Si2 and a molecular weight of 607.95 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]pyridine-2-carbaldehyde.

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]pyridine-2-carbaldehyde
• PubChem CID: 89296937
• Molecular Formula: C32H49N5O3Si2
• Molecular Weight: 607.95 g/mol
• Exact Mass: 607.34
• IUPAC Name: 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn12
• InChI: InChI=1S/C32H49N5O3Si2/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/h9-10,18-21,24-25,27H,7-8,11-17,22-23H2,1-6H3/t24-,25+,27?
• InChIKey: PDTRKAPLBATAMN-YHQISMHQSA-N
• XLogP: 7.33
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.95
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}

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]pyridine-2-carbaldehyde?

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]pyridine-2-carbaldehyde (CID 89296937) is 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde.

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]pyridine-2-carbaldehyde?

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]pyridine-2-carbaldehyde is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)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]pyridine-2-carbaldehyde?

The InChIKey is PDTRKAPLBATAMN-YHQISMHQSA-N. The full InChI is InChI=1S/C32H49N5O3Si2/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/h9-10,18-21,24-25,27H,7-8,11-17,22-23H2,1-6H3/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]pyridine-2-carbaldehyde?

5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde has a molecular weight of 607.95 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 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]pyridine-2-carbaldehyde is sourced from PubChem (CID 89296937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).