4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one

C24H41IN4O3Si2 — CID 66583652

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 66583652) has the molecular formula C24H41IN4O3Si2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one
• PubChem CID: 66583652
• Molecular Formula: C24H41IN4O3Si2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.18
• IUPAC Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(=O)CC2)nc2c(I)cnn12
• InChI: InChI=1S/C24H41IN4O3Si2/c1-33(2,3)13-11-31-17-28(18-32-12-14-34(4,5)6)23-15-22(19-7-9-20(30)10-8-19)27-24-21(25)16-26-29(23)24/h15-16,19H,7-14,17-18H2,1-6H3
• InChIKey: QRMBZMYEFXEJTB-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.99
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?

The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one (CID 66583652) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one.

What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?

The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(=O)CC2)nc2c(I)cnn12.

What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?

The InChIKey is QRMBZMYEFXEJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41IN4O3Si2/c1-33(2,3)13-11-31-17-28(18-32-12-14-34(4,5)6)23-15-22(19-7-9-20(30)10-8-19)27-24-21(25)16-26-29(23)24/h15-16,19H,7-14,17-18H2,1-6H3.

What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one?

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 616.69 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 66583652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).