[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol

C21H21FN4O3S — CID 90312936

IUPAC[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H]3CO)cc2F)cn1
InChIInChI=1S/C21H21FN4O3S/c22-19-10-14(7-8-17(19)15-11-24-21(23)25-12-15)18-5-1-2-6-20(18)30(28,29)26-9-3-4-16(26)13-27/h1-2,5-8,10-12,16,27H,3-4,9,13H2,(H2,23,24,25)/t16-/m1/s1
InChIKeyXGYYKWXKPHOHJF-MRXNPFEDSA-N
MW428.49 g/mol
LogP2.68
Rot. Bonds5

About [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol

[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 90312936) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID90312936
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H]3CO)cc2F)cn1
InChIInChI=1S/C21H21FN4O3S/c22-19-10-14(7-8-17(19)15-11-24-21(23)25-12-15)18-5-1-2-6-20(18)30(28,29)26-9-3-4-16(26)13-27/h1-2,5-8,10-12,16,27H,3-4,9,13H2,(H2,23,24,25)/t16-/m1/s1
InChIKeyXGYYKWXKPHOHJF-MRXNPFEDSA-N
XLogP2.68
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol (CID 90312936) is [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H]3CO)cc2F)cn1.
What is the InChIKey of [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is XGYYKWXKPHOHJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-19-10-14(7-8-17(19)15-11-24-21(23)25-12-15)18-5-1-2-6-20(18)30(28,29)26-9-3-4-16(26)13-27/h1-2,5-8,10-12,16,27H,3-4,9,13H2,(H2,23,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 428.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 90312936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).