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

C38H52N6O2Si2 — CID 158085080

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

5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158085080) has the molecular formula C38H52N6O2Si2 and a molecular weight of 681.05 g/mol. Its IUPAC name is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158085080
• Molecular Formula: C38H52N6O2Si2
• Molecular Weight: 681.05 g/mol
• Exact Mass: 680.37
• IUPAC Name: 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: [C-]#[N+]c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
• InChI: InChI=1S/C38H52N6O2Si2/c1-39-36-35(32-22-28-13-14-29(21-28)23-32)42-37-33(31-15-16-34(40-24-31)30-11-9-8-10-12-30)25-41-44(37)38(36)43(26-45-17-19-47(2,3)4)27-46-18-20-48(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,2-7H3/t28-,29+,32?
• InChIKey: VLOOFPOWBFTSMB-LSICZBSXSA-N
• XLogP: 9.73
• TPSA: 69.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.05
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 158085080) is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

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

The canonical SMILES for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is [C-]#[N+]c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.

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

The InChIKey is VLOOFPOWBFTSMB-LSICZBSXSA-N. The full InChI is InChI=1S/C38H52N6O2Si2/c1-39-36-35(32-22-28-13-14-29(21-28)23-32)42-37-33(31-15-16-34(40-24-31)30-11-9-8-10-12-30)25-41-44(37)38(36)43(26-45-17-19-47(2,3)4)27-46-18-20-48(5,6)7/h8-12,15-16,24-25,28-29,32H,13-14,17-23,26-27H2,2-7H3/t28-,29+,32?.

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

5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 681.05 g/mol, XLogP of 9.73, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-isocyano-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158085080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).