4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile

C26H45N5O3Si2 — CID 66583526

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile (PubChem CID 66583526) has the molecular formula C26H45N5O3Si2 and a molecular weight of 531.85 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile
• PubChem CID: 66583526
• Molecular Formula: C26H45N5O3Si2
• Molecular Weight: 531.85 g/mol
• Exact Mass: 531.31
• IUPAC Name: 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile
• SMILES: COC1(C#N)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
• InChI: InChI=1S/C26H45N5O3Si2/c1-32-26(19-27)11-8-22(9-12-26)23-18-25(31-24(29-23)10-13-28-31)30(20-33-14-16-35(2,3)4)21-34-15-17-36(5,6)7/h10,13,18,22H,8-9,11-12,14-17,20-21H2,1-7H3
• InChIKey: YAJQVBAXMPFCBC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 84.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.85
LogP ≤ 5	5.73
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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile?

The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile (CID 66583526) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile?

The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile is COC1(C#N)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.

What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile?

The InChIKey is YAJQVBAXMPFCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O3Si2/c1-32-26(19-27)11-8-22(9-12-26)23-18-25(31-24(29-23)10-13-28-31)30(20-33-14-16-35(2,3)4)21-34-15-17-36(5,6)7/h10,13,18,22H,8-9,11-12,14-17,20-21H2,1-7H3.

What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile?

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile has a molecular weight of 531.85 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 66583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).