ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C26H23ClFN7O2S — CID 175887785

IUPACethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccc(C#N)s2)c1F
InChIInChI=1S/C26H23ClFN7O2S/c1-2-37-26(36)18-12-3-5-13(6-4-12)20(18)33-24-19(28)22(16-8-7-14(9-29)38-16)34-23(35-24)15-10-30-25-21(15)32-17(27)11-31-25/h7-8,10-13,18,20H,2-6H2,1H3,(H,30,31)(H,33,34,35)/t12?,13?,18-,20-/m1/s1
InChIKeyRFUFUMZOMXIVAK-CLTDVDNYSA-N
MW552.04 g/mol
LogP5.59
Rot. Bonds6

About ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175887785) has the molecular formula C26H23ClFN7O2S and a molecular weight of 552.04 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175887785
Molecular FormulaC26H23ClFN7O2S
Molecular Weight552.04 g/mol
Exact Mass551.13
IUPAC Nameethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccc(C#N)s2)c1F
InChIInChI=1S/C26H23ClFN7O2S/c1-2-37-26(36)18-12-3-5-13(6-4-12)20(18)33-24-19(28)22(16-8-7-14(9-29)38-16)34-23(35-24)15-10-30-25-21(15)32-17(27)11-31-25/h7-8,10-13,18,20H,2-6H2,1H3,(H,30,31)(H,33,34,35)/t12?,13?,18-,20-/m1/s1
InChIKeyRFUFUMZOMXIVAK-CLTDVDNYSA-N
XLogP5.59
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-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-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175887785) is ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccc(C#N)s2)c1F.
What is the InChIKey of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is RFUFUMZOMXIVAK-CLTDVDNYSA-N. The full InChI is InChI=1S/C26H23ClFN7O2S/c1-2-37-26(36)18-12-3-5-13(6-4-12)20(18)33-24-19(28)22(16-8-7-14(9-29)38-16)34-23(35-24)15-10-30-25-21(15)32-17(27)11-31-25/h7-8,10-13,18,20H,2-6H2,1H3,(H,30,31)(H,33,34,35)/t12?,13?,18-,20-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 552.04 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175887785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).