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

C37H55N5O4Si2 — CID 88579933

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[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(-c4cnc5ccccc5c4)c3n2)CC1
InChIInChI=1S/C37H55N5O4Si2/c1-8-46-36(43)21-28-13-15-29(16-14-28)34-23-35(41(26-44-17-19-47(2,3)4)27-45-18-20-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-11-9-10-12-33(30)38-24-31/h9-12,22-25,28-29H,8,13-21,26-27H2,1-7H3/i21D,28D
InChIKeySDPSGXZKKLQGQQ-JENYSVFISA-N
MW692.06 g/mol
LogP8.60
Rot. Bonds16

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

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (PubChem CID 88579933) has the molecular formula C37H55N5O4Si2 and a molecular weight of 692.06 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
PubChem CID88579933
Molecular FormulaC37H55N5O4Si2
Molecular Weight692.06 g/mol
Exact Mass691.39
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[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(-c4cnc5ccccc5c4)c3n2)CC1
InChIInChI=1S/C37H55N5O4Si2/c1-8-46-36(43)21-28-13-15-29(16-14-28)34-23-35(41(26-44-17-19-47(2,3)4)27-45-18-20-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-11-9-10-12-33(30)38-24-31/h9-12,22-25,28-29H,8,13-21,26-27H2,1-7H3/i21D,28D
InChIKeySDPSGXZKKLQGQQ-JENYSVFISA-N
XLogP8.60
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.06
LogP ≤ 58.60
H-Bond Donors ≤ 50
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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (CID 88579933) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[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(-c4cnc5ccccc5c4)c3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The InChIKey is SDPSGXZKKLQGQQ-JENYSVFISA-N. The full InChI is InChI=1S/C37H55N5O4Si2/c1-8-46-36(43)21-28-13-15-29(16-14-28)34-23-35(41(26-44-17-19-47(2,3)4)27-45-18-20-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-11-9-10-12-33(30)38-24-31/h9-12,22-25,28-29H,8,13-21,26-27H2,1-7H3/i21D,28D.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate has a molecular weight of 692.06 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is sourced from PubChem (CID 88579933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).