ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

C37H54BrN5O4Si2 — CID 88579931

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILES[2H]C(C(=O)OCC)C1([2H])CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H54BrN5O4Si2/c1-8-47-33(44)21-27-13-15-28(16-14-27)35-34(38)37(42(25-45-17-19-48(2,3)4)26-46-18-20-49(5,6)7)43-36(41-35)31(24-40-43)30-22-29-11-9-10-12-32(29)39-23-30/h9-12,22-24,27-28H,8,13-21,25-26H2,1-7H3/i21D,27D
InChIKeyKXNNKMDSGZNNGL-OIQVRXPZSA-N
MW770.96 g/mol
LogP9.36
Rot. Bonds16

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (PubChem CID 88579931) has the molecular formula C37H54BrN5O4Si2 and a molecular weight of 770.96 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
PubChem CID88579931
Molecular FormulaC37H54BrN5O4Si2
Molecular Weight770.96 g/mol
Exact Mass769.30
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
SMILES[2H]C(C(=O)OCC)C1([2H])CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H54BrN5O4Si2/c1-8-47-33(44)21-27-13-15-28(16-14-27)35-34(38)37(42(25-45-17-19-48(2,3)4)26-46-18-20-49(5,6)7)43-36(41-35)31(24-40-43)30-22-29-11-9-10-12-32(29)39-23-30/h9-12,22-24,27-28H,8,13-21,25-26H2,1-7H3/i21D,27D
InChIKeyKXNNKMDSGZNNGL-OIQVRXPZSA-N
XLogP9.36
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 59.36
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'}

Analyze ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (CID 88579931) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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]-6-bromo-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]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is [2H]C(C(=O)OCC)C1([2H])CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
The InChIKey is KXNNKMDSGZNNGL-OIQVRXPZSA-N. The full InChI is InChI=1S/C37H54BrN5O4Si2/c1-8-47-33(44)21-27-13-15-28(16-14-27)35-34(38)37(42(25-45-17-19-48(2,3)4)26-46-18-20-49(5,6)7)43-36(41-35)31(24-40-43)30-22-29-11-9-10-12-32(29)39-23-30/h9-12,22-24,27-28H,8,13-21,25-26H2,1-7H3/i21D,27D.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate has a molecular weight of 770.96 g/mol, XLogP of 9.36, 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]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is sourced from PubChem (CID 88579931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).