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

C38H55N5O3Si2 — CID 71128266

About [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol

[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (PubChem CID 71128266) has the molecular formula C38H55N5O3Si2 and a molecular weight of 686.06 g/mol. Its IUPAC name is [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.

Molecular Properties

• Compound Name: [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
• PubChem CID: 71128266
• Molecular Formula: C38H55N5O3Si2
• Molecular Weight: 686.06 g/mol
• Exact Mass: 685.38
• IUPAC Name: [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(CO)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C38H55N5O3Si2/c1-47(2,3)18-16-45-26-42(27-46-17-19-48(4,5)6)38-34(25-44)36(32-21-28-12-13-29(20-28)22-32)41-37-33(24-40-43(37)38)31-14-15-35(39-23-31)30-10-8-7-9-11-30/h7-11,14-15,23-24,28-29,32,44H,12-13,16-22,25-27H2,1-6H3/t28-,29+,32?
• InChIKey: IHGVRDGJJWXNMY-LSICZBSXSA-N
• XLogP: 8.68
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.06
LogP ≤ 5	8.68
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-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?

The IUPAC name of [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (CID 71128266) is [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.

What is the SMILES notation for [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?

The canonical SMILES for [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(CO)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?

The InChIKey is IHGVRDGJJWXNMY-LSICZBSXSA-N. The full InChI is InChI=1S/C38H55N5O3Si2/c1-47(2,3)18-16-45-26-42(27-46-17-19-48(4,5)6)38-34(25-44)36(32-21-28-12-13-29(20-28)22-32)41-37-33(24-40-43(37)38)31-14-15-35(39-23-31)30-10-8-7-9-11-30/h7-11,14-15,23-24,28-29,32,44H,12-13,16-22,25-27H2,1-6H3/t28-,29+,32?.

What are the key properties of [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?

[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol has a molecular weight of 686.06 g/mol, XLogP of 8.68, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is sourced from PubChem (CID 71128266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).