5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C34H52N6O2Si2 — CID 70217247

About 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70217247) has the molecular formula C34H52N6O2Si2 and a molecular weight of 633.00 g/mol. Its IUPAC name is 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 70217247
• Molecular Formula: C34H52N6O2Si2
• Molecular Weight: 633.00 g/mol
• Exact Mass: 632.37
• IUPAC Name: 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CN)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C34H52N6O2Si2/c1-43(2,3)17-15-41-24-39(25-42-16-18-44(4,5)6)33-20-32(27-13-11-26(21-35)12-14-27)38-34-30(23-37-40(33)34)29-19-28-9-7-8-10-31(28)36-22-29/h7-10,19-20,22-23,26-27H,11-18,21,24-25,35H2,1-6H3
• InChIKey: JEBNRXRCHVBUMI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 90.80 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	633.00
LogP ≤ 5	7.61
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-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 70217247) is 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CN)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is JEBNRXRCHVBUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O2Si2/c1-43(2,3)17-15-41-24-39(25-42-16-18-44(4,5)6)33-20-32(27-13-11-26(21-35)12-14-27)38-34-30(23-37-40(33)34)29-19-28-9-7-8-10-31(28)36-22-29/h7-10,19-20,22-23,26-27H,11-18,21,24-25,35H2,1-6H3.

What are the key properties of 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 633.00 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(aminomethyl)cyclohexyl]-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70217247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).