2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile

C34H48N6O2Si2 — CID 66733406

About 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile

2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile (PubChem CID 66733406) has the molecular formula C34H48N6O2Si2 and a molecular weight of 628.97 g/mol. Its IUPAC name is 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile
• PubChem CID: 66733406
• Molecular Formula: C34H48N6O2Si2
• Molecular Weight: 628.97 g/mol
• Exact Mass: 628.34
• IUPAC Name: 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC#N)C2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C34H48N6O2Si2/c1-43(2,3)17-15-41-24-39(25-42-16-18-44(4,5)6)33-21-32(28-12-11-26(19-28)13-14-35)38-34-30(23-37-40(33)34)29-20-27-9-7-8-10-31(27)36-22-29/h7-10,20-23,26,28H,11-13,15-19,24-25H2,1-6H3
• InChIKey: AUQYOFPOACXFDS-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 88.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.97
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
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 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile?

The IUPAC name of 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile (CID 66733406) is 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile.

What is the SMILES notation for 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile?

The canonical SMILES for 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC#N)C2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile?

The InChIKey is AUQYOFPOACXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O2Si2/c1-43(2,3)17-15-41-24-39(25-42-16-18-44(4,5)6)33-21-32(28-12-11-26(19-28)13-14-35)38-34-30(23-37-40(33)34)29-20-27-9-7-8-10-31(27)36-22-29/h7-10,20-23,26,28H,11-13,15-19,24-25H2,1-6H3.

What are the key properties of 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile?

2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile has a molecular weight of 628.97 g/mol, XLogP of 8.17, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclopentyl]acetonitrile is sourced from PubChem (CID 66733406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).