ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate

C37H57BrN6O6SSi2 — CID 66583735

IUPACethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(C5=CCCC=C5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H57BrN6O6SSi2/c1-9-50-36(45)37(51(2,46)47)17-15-28(16-18-37)33-32(38)35(42(26-48-19-21-52(3,4)5)27-49-20-22-53(6,7)8)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-13-11-10-12-14-30/h11,13-14,23-25,28H,9-10,12,15-22,26-27H2,1-8H3
InChIKeyMJTDGRLBJFMSQM-UHFFFAOYSA-N
MW850.04 g/mol
LogP7.98
Rot. Bonds17

About ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate

ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate (PubChem CID 66583735) has the molecular formula C37H57BrN6O6SSi2 and a molecular weight of 850.04 g/mol. Its IUPAC name is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
PubChem CID66583735
Molecular FormulaC37H57BrN6O6SSi2
Molecular Weight850.04 g/mol
Exact Mass848.28
IUPAC Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(C5=CCCC=C5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H57BrN6O6SSi2/c1-9-50-36(45)37(51(2,46)47)17-15-28(16-18-37)33-32(38)35(42(26-48-19-21-52(3,4)5)27-49-20-22-53(6,7)8)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-13-11-10-12-14-30/h11,13-14,23-25,28H,9-10,12,15-22,26-27H2,1-8H3
InChIKeyMJTDGRLBJFMSQM-UHFFFAOYSA-N
XLogP7.98
TPSA130.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.04
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate (CID 66583735) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(C5=CCCC=C5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The InChIKey is MJTDGRLBJFMSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57BrN6O6SSi2/c1-9-50-36(45)37(51(2,46)47)17-15-28(16-18-37)33-32(38)35(42(26-48-19-21-52(3,4)5)27-49-20-22-53(6,7)8)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-13-11-10-12-14-30/h11,13-14,23-25,28H,9-10,12,15-22,26-27H2,1-8H3.
What are the key properties of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate has a molecular weight of 850.04 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 66583735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).