ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate

C28H50N4O5Si2 — CID 66584374

IUPACethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CO)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C28H50N4O5Si2/c1-8-37-27(34)28(20-33)12-9-23(10-13-28)24-19-26(32-25(30-24)11-14-29-32)31(21-35-15-17-38(2,3)4)22-36-16-18-39(5,6)7/h11,14,19,23,33H,8-10,12-13,15-18,20-22H2,1-7H3
InChIKeyFRYQDOXSFJXOHP-UHFFFAOYSA-N
MW578.90 g/mol
LogP5.36
Rot. Bonds15

About ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate

ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 66584374) has the molecular formula C28H50N4O5Si2 and a molecular weight of 578.90 g/mol. Its IUPAC name is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID66584374
Molecular FormulaC28H50N4O5Si2
Molecular Weight578.90 g/mol
Exact Mass578.33
IUPAC Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CO)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C28H50N4O5Si2/c1-8-37-27(34)28(20-33)12-9-23(10-13-28)24-19-26(32-25(30-24)11-14-29-32)31(21-35-15-17-38(2,3)4)22-36-16-18-39(5,6)7/h11,14,19,23,33H,8-10,12-13,15-18,20-22H2,1-7H3
InChIKeyFRYQDOXSFJXOHP-UHFFFAOYSA-N
XLogP5.36
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate (CID 66584374) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CO)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.
What is the InChIKey of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is FRYQDOXSFJXOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O5Si2/c1-8-37-27(34)28(20-33)12-9-23(10-13-28)24-19-26(32-25(30-24)11-14-29-32)31(21-35-15-17-38(2,3)4)22-36-16-18-39(5,6)7/h11,14,19,23,33H,8-10,12-13,15-18,20-22H2,1-7H3.
What are the key properties of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate?
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 578.90 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 66584374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).