4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

C82H125N13O13Si4 — CID 157071554

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C=C(OCC)c1c(C2CCC(OCCOC)(C(N)=O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H63N7O6Si2.C41H62N6O7Si2/c1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(42)49)54-21-20-50-3)46-38-33(32-13-14-35(44-26-32)34-12-11-19-43-34)27-45-48(38)39(36)47(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9;1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(48)49)54-21-20-50-3)45-38-33(32-13-14-35(43-26-32)34-12-11-19-42-34)27-44-47(38)39(36)46(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9/h11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H2,42,49);11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H,48,49)
InChIKeyACMLIZIWORYLIE-UHFFFAOYSA-N
MW1613.32 g/mol
LogP15.56
Rot. Bonds44

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 157071554) has the molecular formula C82H125N13O13Si4 and a molecular weight of 1613.32 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID157071554
Molecular FormulaC82H125N13O13Si4
Molecular Weight1613.32 g/mol
Exact Mass1611.86
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C=C(OCC)c1c(C2CCC(OCCOC)(C(N)=O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H63N7O6Si2.C41H62N6O7Si2/c1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(42)49)54-21-20-50-3)46-38-33(32-13-14-35(44-26-32)34-12-11-19-43-34)27-45-48(38)39(36)47(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9;1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(48)49)54-21-20-50-3)45-38-33(32-13-14-35(43-26-32)34-12-11-19-42-34)27-44-47(38)39(36)46(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9/h11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H2,42,49);11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H,48,49)
InChIKeyACMLIZIWORYLIE-UHFFFAOYSA-N
XLogP15.56
TPSA290.05 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.32
LogP ≤ 515.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579567
Ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579568
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579569
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579571
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579590
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 89611827
4-[6-Acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid
CID 56849257
2-Methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 66583356
Methyl 4-[5-ethoxy-10-(6-phenyl-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3-(2-trimethylsilylethoxymethyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methoxycyclohexane-1-carboxylate
CID 66583538
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
2-Hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 66583727
2-methoxyethyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(1-phenyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyethoxy)cyclohexanecarboxylate
CID 66583728

Frequently Asked Questions

What is the IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 157071554) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is C=C(OCC)c1c(C2CCC(OCCOC)(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C=C(OCC)c1c(C2CCC(OCCOC)(C(N)=O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is ACMLIZIWORYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N7O6Si2.C41H62N6O7Si2/c1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(42)49)54-21-20-50-3)46-38-33(32-13-14-35(44-26-32)34-12-11-19-43-34)27-45-48(38)39(36)47(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9;1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(48)49)54-21-20-50-3)45-38-33(32-13-14-35(43-26-32)34-12-11-19-42-34)27-44-47(38)39(36)46(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9/h11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H2,42,49);11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H,48,49).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 1613.32 g/mol, XLogP of 15.56, 44 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157071554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).