ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

C29H52N4O4Si2 — CID 88579932

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILES[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1
InChIInChI=1S/C29H52N4O4Si2/c1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8/h19-20,24-25H,9-18,21-22H2,1-8H3/i18D,24D
InChIKeyKCEAUFYLKHCMEG-HSUZUMSFSA-N
MW578.94 g/mol
LogP6.70
Rot. Bonds15

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (PubChem CID 88579932) has the molecular formula C29H52N4O4Si2 and a molecular weight of 578.94 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
PubChem CID88579932
Molecular FormulaC29H52N4O4Si2
Molecular Weight578.94 g/mol
Exact Mass578.37
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILES[2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1
InChIInChI=1S/C29H52N4O4Si2/c1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8/h19-20,24-25H,9-18,21-22H2,1-8H3/i18D,24D
InChIKeyKCEAUFYLKHCMEG-HSUZUMSFSA-N
XLogP6.70
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 56.70
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (CID 88579932) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is [2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The InChIKey is KCEAUFYLKHCMEG-HSUZUMSFSA-N. The full InChI is InChI=1S/C29H52N4O4Si2/c1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8/h19-20,24-25H,9-18,21-22H2,1-8H3/i18D,24D.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate has a molecular weight of 578.94 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is sourced from PubChem (CID 88579932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).