methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate

C22H21FN6O4S2 — CID 59981323

IUPACmethyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C22H21FN6O4S2/c1-33-22(30)19-16(8-9-34-19)35(31,32)28-15-7-6-12(10-14(15)23)18-17-20(24)25-11-26-21(17)29(27-18)13-4-2-3-5-13/h6-11,13,28H,2-5H2,1H3,(H2,24,25,26)
InChIKeyYEISMKKKUYNCNC-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.98
Rot. Bonds6

About methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 59981323) has the molecular formula C22H21FN6O4S2 and a molecular weight of 516.58 g/mol. Its IUPAC name is methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID59981323
Molecular FormulaC22H21FN6O4S2
Molecular Weight516.58 g/mol
Exact Mass516.10
IUPAC Namemethyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C22H21FN6O4S2/c1-33-22(30)19-16(8-9-34-19)35(31,32)28-15-7-6-12(10-14(15)23)18-17-20(24)25-11-26-21(17)29(27-18)13-4-2-3-5-13/h6-11,13,28H,2-5H2,1H3,(H2,24,25,26)
InChIKeyYEISMKKKUYNCNC-UHFFFAOYSA-N
XLogP3.98
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate (CID 59981323) is methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is YEISMKKKUYNCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4S2/c1-33-22(30)19-16(8-9-34-19)35(31,32)28-15-7-6-12(10-14(15)23)18-17-20(24)25-11-26-21(17)29(27-18)13-4-2-3-5-13/h6-11,13,28H,2-5H2,1H3,(H2,24,25,26).
What are the key properties of methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 59981323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).