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

C23H22FN5O4S2 — CID 58089308

IUPACmethyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H22FN5O4S2/c1-33-23(30)20-18(8-9-34-20)35(31,32)28-17-7-6-13(10-16(17)24)15-11-29(14-4-2-3-5-14)22-19(15)21(25)26-12-27-22/h6-12,14,28H,2-5H2,1H3,(H2,25,26,27)
InChIKeyNAHKXCUPRGVTRD-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.58
Rot. Bonds6

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

methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 58089308) has the molecular formula C23H22FN5O4S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID58089308
Molecular FormulaC23H22FN5O4S2
Molecular Weight515.59 g/mol
Exact Mass515.11
IUPAC Namemethyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H22FN5O4S2/c1-33-23(30)20-18(8-9-34-20)35(31,32)28-17-7-6-13(10-16(17)24)15-11-29(14-4-2-3-5-14)22-19(15)21(25)26-12-27-22/h6-12,14,28H,2-5H2,1H3,(H2,25,26,27)
InChIKeyNAHKXCUPRGVTRD-UHFFFAOYSA-N
XLogP4.58
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate (CID 58089308) is methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is NAHKXCUPRGVTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S2/c1-33-23(30)20-18(8-9-34-20)35(31,32)28-17-7-6-13(10-16(17)24)15-11-29(14-4-2-3-5-14)22-19(15)21(25)26-12-27-22/h6-12,14,28H,2-5H2,1H3,(H2,25,26,27).
What are the key properties of methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 58089308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).