methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate

C36H53BrN6O4SSi2 — CID 66583840

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(SC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C36H53BrN6O4SSi2/c1-45-35(44)36(48-2)16-14-27(15-17-36)32-31(37)34(41(25-46-18-20-49(3,4)5)26-47-19-21-50(6,7)8)43-33(40-32)30(23-39-43)28-22-38-42(24-28)29-12-10-9-11-13-29/h9-13,22-24,27H,14-21,25-26H2,1-8H3
InChIKeyZEWUFTTZBYDPOV-UHFFFAOYSA-N
MW802.00 g/mol
LogP8.71
Rot. Bonds16

About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate (PubChem CID 66583840) has the molecular formula C36H53BrN6O4SSi2 and a molecular weight of 802.00 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate
PubChem CID66583840
Molecular FormulaC36H53BrN6O4SSi2
Molecular Weight802.00 g/mol
Exact Mass800.26
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(SC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C36H53BrN6O4SSi2/c1-45-35(44)36(48-2)16-14-27(15-17-36)32-31(37)34(41(25-46-18-20-49(3,4)5)26-47-19-21-50(6,7)8)43-33(40-32)30(23-39-43)28-22-38-42(24-28)29-12-10-9-11-13-29/h9-13,22-24,27H,14-21,25-26H2,1-8H3
InChIKeyZEWUFTTZBYDPOV-UHFFFAOYSA-N
XLogP8.71
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.00
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate (CID 66583840) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate is COC(=O)C1(SC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate?
The InChIKey is ZEWUFTTZBYDPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53BrN6O4SSi2/c1-45-35(44)36(48-2)16-14-27(15-17-36)32-31(37)34(41(25-46-18-20-49(3,4)5)26-47-19-21-50(6,7)8)43-33(40-32)30(23-39-43)28-22-38-42(24-28)29-12-10-9-11-13-29/h9-13,22-24,27H,14-21,25-26H2,1-8H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate has a molecular weight of 802.00 g/mol, XLogP of 8.71, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 66583840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).