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

C26H39IN4O4Si2 — CID 66735691

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)cc1
InChIInChI=1S/C26H39IN4O4Si2/c1-33-26(32)21-10-8-20(9-11-21)23-16-24(31-25(29-23)22(27)17-28-31)30(18-34-12-14-36(2,3)4)19-35-13-15-37(5,6)7/h8-11,16-17H,12-15,18-19H2,1-7H3
InChIKeySMYMYKWDCJRYKH-UHFFFAOYSA-N
MW654.70 g/mol
LogP6.22
Rot. Bonds13

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

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 66735691) has the molecular formula C26H39IN4O4Si2 and a molecular weight of 654.70 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID66735691
Molecular FormulaC26H39IN4O4Si2
Molecular Weight654.70 g/mol
Exact Mass654.16
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)cc1
InChIInChI=1S/C26H39IN4O4Si2/c1-33-26(32)21-10-8-20(9-11-21)23-16-24(31-25(29-23)22(27)17-28-31)30(18-34-12-14-36(2,3)4)19-35-13-15-37(5,6)7/h8-11,16-17H,12-15,18-19H2,1-7H3
InChIKeySMYMYKWDCJRYKH-UHFFFAOYSA-N
XLogP6.22
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate with MolForge

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Related Compounds

Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Ethyl 2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754757
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
Ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2370808
Ethyl 1,3-dimethyl-6-pyridin-4-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 2997652
Ethyl 3-methyl-1-pyridin-2-yl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 3000130
4-[7-(Dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 44347078
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939
Methyl 4-[1-[(4-aminocyclohexyl)methyl]-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
CID 68212478

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 66735691) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)cc1.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is SMYMYKWDCJRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39IN4O4Si2/c1-33-26(32)21-10-8-20(9-11-21)23-16-24(31-25(29-23)22(27)17-28-31)30(18-34-12-14-36(2,3)4)19-35-13-15-37(5,6)7/h8-11,16-17H,12-15,18-19H2,1-7H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 654.70 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 66735691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).