tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C29H51IN4O4Si2 — CID 67494526

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 67494526) has the molecular formula C29H51IN4O4Si2 and a molecular weight of 702.83 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 67494526
• Molecular Formula: C29H51IN4O4Si2
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.25
• IUPAC Name: tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
• InChI: InChI=1S/C29H51IN4O4Si2/c1-29(2,3)38-28(35)23-12-10-22(11-13-23)25-18-26(34-27(32-25)24(30)19-31-34)33(20-36-14-16-39(4,5)6)21-37-15-17-40(7,8)9/h18-19,22-23H,10-17,20-21H2,1-9H3
• InChIKey: ZMBDRRGCTIQXIZ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 78.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	7.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 67494526) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.

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

The InChIKey is ZMBDRRGCTIQXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51IN4O4Si2/c1-29(2,3)38-28(35)23-12-10-22(11-13-23)25-18-26(34-27(32-25)24(30)19-31-34)33(20-36-14-16-39(4,5)6)21-37-15-17-40(7,8)9/h18-19,22-23H,10-17,20-21H2,1-9H3.

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

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 702.83 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67494526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).