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

C33H52N6O3Si2 — CID 71128197

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

5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 71128197) has the molecular formula C33H52N6O3Si2 and a molecular weight of 636.99 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]-N-methylpyridine-2-carboxamide.

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]-N-methylpyridine-2-carboxamide
• PubChem CID: 71128197
• Molecular Formula: C33H52N6O3Si2
• Molecular Weight: 636.99 g/mol
• Exact Mass: 636.36
• IUPAC Name: 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1
• InChI: InChI=1S/C33H52N6O3Si2/c1-34-33(40)29-11-10-26(20-35-29)28-21-36-39-31(19-30(37-32(28)39)27-17-24-8-9-25(16-24)18-27)38(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3,(H,34,40)/t24-,25+,27?
• InChIKey: NPDGAEJVNKYCDZ-YHQISMHQSA-N
• XLogP: 6.88
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

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]-N-methylpyridine-2-carboxamide?

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]-N-methylpyridine-2-carboxamide (CID 71128197) is 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide.

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]-N-methylpyridine-2-carboxamide?

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]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.

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]-N-methylpyridine-2-carboxamide?

The InChIKey is NPDGAEJVNKYCDZ-YHQISMHQSA-N. The full InChI is InChI=1S/C33H52N6O3Si2/c1-34-33(40)29-11-10-26(20-35-29)28-21-36-39-31(19-30(37-32(28)39)27-17-24-8-9-25(16-24)18-27)38(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3,(H,34,40)/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]-N-methylpyridine-2-carboxamide?

5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 636.99 g/mol, XLogP of 6.88, 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]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 71128197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).