2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C40H63N7O7Si2 — CID 66583625

IUPAC2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2N)CC1
InChIInChI=1S/C40H63N7O7Si2/c1-49-18-20-53-39(48)40(54-21-19-50-2)16-14-31(15-17-40)36-35(41)38(45(29-51-22-24-55(3,4)5)30-52-23-25-56(6,7)8)47-37(44-36)34(27-43-47)32-26-42-46(28-32)33-12-10-9-11-13-33/h9-13,26-28,31H,14-25,29-30,41H2,1-8H3
InChIKeyBRKMFBMCQMTDBO-UHFFFAOYSA-N
MW810.16 g/mol
LogP6.84
Rot. Bonds22

About 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66583625) has the molecular formula C40H63N7O7Si2 and a molecular weight of 810.16 g/mol. Its IUPAC name is 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66583625
Molecular FormulaC40H63N7O7Si2
Molecular Weight810.16 g/mol
Exact Mass809.43
IUPAC Name2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2N)CC1
InChIInChI=1S/C40H63N7O7Si2/c1-49-18-20-53-39(48)40(54-21-19-50-2)16-14-31(15-17-40)36-35(41)38(45(29-51-22-24-55(3,4)5)30-52-23-25-56(6,7)8)47-37(44-36)34(27-43-47)32-26-42-46(28-32)33-12-10-9-11-13-33/h9-13,26-28,31H,14-25,29-30,41H2,1-8H3
InChIKeyBRKMFBMCQMTDBO-UHFFFAOYSA-N
XLogP6.84
TPSA149.72 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.16
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66583625) is 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2N)CC1.
What is the InChIKey of 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is BRKMFBMCQMTDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N7O7Si2/c1-49-18-20-53-39(48)40(54-21-19-50-2)16-14-31(15-17-40)36-35(41)38(45(29-51-22-24-55(3,4)5)30-52-23-25-56(6,7)8)47-37(44-36)34(27-43-47)32-26-42-46(28-32)33-12-10-9-11-13-33/h9-13,26-28,31H,14-25,29-30,41H2,1-8H3.
What are the key properties of 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 810.16 g/mol, XLogP of 6.84, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).