methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate

C24H24FN5O5S2 — CID 59104180

IUPACmethyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC
InChIInChI=1S/C24H24FN5O5S2/c1-34-20-16(23(31)35-2)11-36-24(20)37(32,33)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28)
InChIKeyFKGHXGYYZTZYSR-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.59
Rot. Bonds7

About methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate

methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate (PubChem CID 59104180) has the molecular formula C24H24FN5O5S2 and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate
PubChem CID59104180
Molecular FormulaC24H24FN5O5S2
Molecular Weight545.62 g/mol
Exact Mass545.12
IUPAC Namemethyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC
InChIInChI=1S/C24H24FN5O5S2/c1-34-20-16(23(31)35-2)11-36-24(20)37(32,33)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28)
InChIKeyFKGHXGYYZTZYSR-UHFFFAOYSA-N
XLogP4.59
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
CID 58089308
Methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate
CID 58089344
Methyl 3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoylthiophene-2-carboxylate
CID 141990783
methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate
CID 163632463
methyl 4-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylsulfamoyl)thiophene-3-carboxylate
CID 59506802
4-methoxy-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 137534616
Methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate;hydrate
CID 158066150

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
The IUPAC name of methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate (CID 59104180) is methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC.
What is the InChIKey of methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
The InChIKey is FKGHXGYYZTZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5S2/c1-34-20-16(23(31)35-2)11-36-24(20)37(32,33)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28).
What are the key properties of methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]-4-methoxythiophene-3-carboxylate is sourced from PubChem (CID 59104180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).