methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate

C27H23F2N7O5S2 — CID 86702959

IUPACmethyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C27H23F2N7O5S2/c1-40-27(37)24-18(9-12-42-24)43(38,39)35-17-8-7-16(28)22(20(17)29)34-25-15(5-4-10-30-25)21-23-26(32-13-31-21)36(14-33-23)19-6-2-3-11-41-19/h4-5,7-10,12-14,19,35H,2-3,6,11H2,1H3,(H,30,34)
InChIKeyDMSKYYVIYXLBND-UHFFFAOYSA-N
MW627.66 g/mol
LogP5.26
Rot. Bonds8

About methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 86702959) has the molecular formula C27H23F2N7O5S2 and a molecular weight of 627.66 g/mol. Its IUPAC name is methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID86702959
Molecular FormulaC27H23F2N7O5S2
Molecular Weight627.66 g/mol
Exact Mass627.12
IUPAC Namemethyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C27H23F2N7O5S2/c1-40-27(37)24-18(9-12-42-24)43(38,39)35-17-8-7-16(28)22(20(17)29)34-25-15(5-4-10-30-25)21-23-26(32-13-31-21)36(14-33-23)19-6-2-3-11-41-19/h4-5,7-10,12-14,19,35H,2-3,6,11H2,1H3,(H,30,34)
InChIKeyDMSKYYVIYXLBND-UHFFFAOYSA-N
XLogP5.26
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate (CID 86702959) is methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F.
What is the InChIKey of methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is DMSKYYVIYXLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O5S2/c1-40-27(37)24-18(9-12-42-24)43(38,39)35-17-8-7-16(28)22(20(17)29)34-25-15(5-4-10-30-25)21-23-26(32-13-31-21)36(14-33-23)19-6-2-3-11-41-19/h4-5,7-10,12-14,19,35H,2-3,6,11H2,1H3,(H,30,34).
What are the key properties of methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 627.66 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 86702959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).