ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C44H38ClFN6O2S — CID 175888128

IUPACethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(F)s2)nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)n1
InChIInChI=1S/C44H38ClFN6O2S/c1-2-54-43(53)38-27-18-20-28(21-19-27)39(38)50-37-24-33(34-22-23-36(46)55-34)48-41(51-37)32-26-52(42-40(32)49-35(45)25-47-42)44(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-28,38-39H,2,18-21H2,1H3,(H,48,50,51)/t27?,28?,38-,39-/m1/s1
InChIKeyDYYUMIMJISNPGI-NKFOGOJDSA-N
MW769.35 g/mol
LogP10.03
Rot. Bonds10

About ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888128) has the molecular formula C44H38ClFN6O2S and a molecular weight of 769.35 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888128
Molecular FormulaC44H38ClFN6O2S
Molecular Weight769.35 g/mol
Exact Mass768.24
IUPAC Nameethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(F)s2)nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)n1
InChIInChI=1S/C44H38ClFN6O2S/c1-2-54-43(53)38-27-18-20-28(21-19-27)39(38)50-37-24-33(34-22-23-36(46)55-34)48-41(51-37)32-26-52(42-40(32)49-35(45)25-47-42)44(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-28,38-39H,2,18-21H2,1H3,(H,48,50,51)/t27?,28?,38-,39-/m1/s1
InChIKeyDYYUMIMJISNPGI-NKFOGOJDSA-N
XLogP10.03
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.35
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888128) is ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(F)s2)nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)n1.
What is the InChIKey of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DYYUMIMJISNPGI-NKFOGOJDSA-N. The full InChI is InChI=1S/C44H38ClFN6O2S/c1-2-54-43(53)38-27-18-20-28(21-19-27)39(38)50-37-24-33(34-22-23-36(46)55-34)48-41(51-37)32-26-52(42-40(32)49-35(45)25-47-42)44(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-28,38-39H,2,18-21H2,1H3,(H,48,50,51)/t27?,28?,38-,39-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 769.35 g/mol, XLogP of 10.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).