2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate

C75H106N14O14Si2 — CID 158483928

IUPAC2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c3c2C(=O)CCN3)CC1
InChIInChI=1S/C44H69N7O8Si2.C31H37N7O6/c1-12-57-33(2)39-40(34-15-18-44(19-16-34,59-24-22-54-5)43(52)58-23-21-53-4)47-41-36(35-13-14-37(45-29-35)38-17-20-49(3)48-38)30-46-51(41)42(39)50(31-55-25-27-60(6,7)8)32-56-26-28-61(9,10)11;1-37-13-9-24(36-37)23-5-4-21(18-33-23)22-19-34-38-28(22)35-27(26-25(39)8-12-32-29(26)38)20-6-10-31(11-7-20,44-17-15-42-3)30(40)43-16-14-41-2/h13-14,17,20,29-30,34H,2,12,15-16,18-19,21-28,31-32H2,1,3-11H3;4-5,9,13,18-20,32H,6-8,10-12,14-17H2,1-3H3
InChIKeyHHVXHVNEGDPGHK-UHFFFAOYSA-N
MW1483.93 g/mol
LogP11.32
Rot. Bonds36

About 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate

2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate (PubChem CID 158483928) has the molecular formula C75H106N14O14Si2 and a molecular weight of 1483.93 g/mol. Its IUPAC name is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate
PubChem CID158483928
Molecular FormulaC75H106N14O14Si2
Molecular Weight1483.93 g/mol
Exact Mass1482.76
IUPAC Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c3c2C(=O)CCN3)CC1
InChIInChI=1S/C44H69N7O8Si2.C31H37N7O6/c1-12-57-33(2)39-40(34-15-18-44(19-16-34,59-24-22-54-5)43(52)58-23-21-53-4)47-41-36(35-13-14-37(45-29-35)38-17-20-49(3)48-38)30-46-51(41)42(39)50(31-55-25-27-60(6,7)8)32-56-26-28-61(9,10)11;1-37-13-9-24(36-37)23-5-4-21(18-33-23)22-19-34-38-28(22)35-27(26-25(39)8-12-32-29(26)38)20-6-10-31(11-7-20,44-17-15-42-3)30(40)43-16-14-41-2/h13-14,17,20,29-30,34H,2,12,15-16,18-19,21-28,31-32H2,1,3-11H3;4-5,9,13,18-20,32H,6-8,10-12,14-17H2,1-3H3
InChIKeyHHVXHVNEGDPGHK-UHFFFAOYSA-N
XLogP11.32
TPSA289.81 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.93
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate (CID 158483928) is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate is C=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c3c2C(=O)CCN3)CC1.
What is the InChIKey of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate?
The InChIKey is HHVXHVNEGDPGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N7O8Si2.C31H37N7O6/c1-12-57-33(2)39-40(34-15-18-44(19-16-34,59-24-22-54-5)43(52)58-23-21-53-4)47-41-36(35-13-14-37(45-29-35)38-17-20-49(3)48-38)30-46-51(41)42(39)50(31-55-25-27-60(6,7)8)32-56-26-28-61(9,10)11;1-37-13-9-24(36-37)23-5-4-21(18-33-23)22-19-34-38-28(22)35-27(26-25(39)8-12-32-29(26)38)20-6-10-31(11-7-20,44-17-15-42-3)30(40)43-16-14-41-2/h13-14,17,20,29-30,34H,2,12,15-16,18-19,21-28,31-32H2,1,3-11H3;4-5,9,13,18-20,32H,6-8,10-12,14-17H2,1-3H3.
What are the key properties of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate?
2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate has a molecular weight of 1483.93 g/mol, XLogP of 11.32, 36 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate;2-methoxyethyl 1-(2-methoxyethoxy)-4-[5-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158483928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).