2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C36H52N4O4Si2 — CID 123587798

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 123587798) has the molecular formula C36H52N4O4Si2 and a molecular weight of 661.01 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
• PubChem CID: 123587798
• Molecular Formula: C36H52N4O4Si2
• Molecular Weight: 661.01 g/mol
• Exact Mass: 660.35
• IUPAC Name: 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
• InChI: InChI=1S/C36H52N4O4Si2/c1-45(2,3)19-17-43-25-39(26-44-18-20-46(4,5)6)34-23-33(29-13-11-27(12-14-29)21-35(41)42)38-36-32(24-37-40(34)36)31-16-15-28-9-7-8-10-30(28)22-31/h7-10,15-16,22-24,27,29H,11-14,17-21,25-26H2,1-6H3,(H,41,42)
• InChIKey: HMAARSODXDOLHX-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.01
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 123587798) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.

What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

The InChIKey is HMAARSODXDOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O4Si2/c1-45(2,3)19-17-43-25-39(26-44-18-20-46(4,5)6)34-23-33(29-13-11-27(12-14-29)21-35(41)42)38-36-32(24-37-40(34)36)31-16-15-28-9-7-8-10-30(28)22-31/h7-10,15-16,22-24,27,29H,11-14,17-21,25-26H2,1-6H3,(H,41,42).

What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 661.01 g/mol, XLogP of 8.73, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 123587798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).