5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile

C44H33N13O2S — CID 137245130

IUPAC5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile
SMILESCCOc1c(Nc2ncnc3[nH]cc(-c4cn[nH]c4)c23)cc(-c2ccccc2)cc1-c1n[nH]cc1-c1c[nH]c2ncnc(Nc3cc(-c4ccc(C#N)s4)ccc3OC)c12
InChIInChI=1S/C44H33N13O2S/c1-3-59-40-29(13-26(24-7-5-4-6-8-24)15-34(40)56-43-37-30(27-17-52-53-18-27)19-46-41(37)48-22-50-43)39-32(21-54-57-39)31-20-47-42-38(31)44(51-23-49-42)55-33-14-25(9-11-35(33)58-2)36-12-10-28(16-45)60-36/h4-15,17-23H,3H2,1-2H3,(H,52,53)(H,54,57)(H2,46,48,50,56)(H2,47,49,51,55)
InChIKeyITIXQVGJAQFRKX-UHFFFAOYSA-N
MW807.90 g/mol
LogP9.84
Rot. Bonds12

About 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile

5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile (PubChem CID 137245130) has the molecular formula C44H33N13O2S and a molecular weight of 807.90 g/mol. Its IUPAC name is 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile
PubChem CID137245130
Molecular FormulaC44H33N13O2S
Molecular Weight807.90 g/mol
Exact Mass807.26
IUPAC Name5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile
SMILESCCOc1c(Nc2ncnc3[nH]cc(-c4cn[nH]c4)c23)cc(-c2ccccc2)cc1-c1n[nH]cc1-c1c[nH]c2ncnc(Nc3cc(-c4ccc(C#N)s4)ccc3OC)c12
InChIInChI=1S/C44H33N13O2S/c1-3-59-40-29(13-26(24-7-5-4-6-8-24)15-34(40)56-43-37-30(27-17-52-53-18-27)19-46-41(37)48-22-50-43)39-32(21-54-57-39)31-20-47-42-38(31)44(51-23-49-42)55-33-14-25(9-11-35(33)58-2)36-12-10-28(16-45)60-36/h4-15,17-23H,3H2,1-2H3,(H,52,53)(H,54,57)(H2,46,48,50,56)(H2,47,49,51,55)
InChIKeyITIXQVGJAQFRKX-UHFFFAOYSA-N
XLogP9.84
TPSA206.81 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500807.90
LogP ≤ 59.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile (CID 137245130) is 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile is CCOc1c(Nc2ncnc3[nH]cc(-c4cn[nH]c4)c23)cc(-c2ccccc2)cc1-c1n[nH]cc1-c1c[nH]c2ncnc(Nc3cc(-c4ccc(C#N)s4)ccc3OC)c12.
What is the InChIKey of 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile?
The InChIKey is ITIXQVGJAQFRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N13O2S/c1-3-59-40-29(13-26(24-7-5-4-6-8-24)15-34(40)56-43-37-30(27-17-52-53-18-27)19-46-41(37)48-22-50-43)39-32(21-54-57-39)31-20-47-42-38(31)44(51-23-49-42)55-33-14-25(9-11-35(33)58-2)36-12-10-28(16-45)60-36/h4-15,17-23H,3H2,1-2H3,(H,52,53)(H,54,57)(H2,46,48,50,56)(H2,47,49,51,55).
What are the key properties of 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile?
5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile has a molecular weight of 807.90 g/mol, XLogP of 9.84, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 137245130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).