[(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol

C21H21FN4O3S — CID 118598509

IUPAC[(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNc1ncc(-c2ccc(-c3cccc(F)c3S(=O)(=O)N3CCC[C@H]3CO)cc2)cn1
InChIInChI=1S/C21H21FN4O3S/c22-19-5-1-4-18(20(19)30(28,29)26-10-2-3-17(26)13-27)15-8-6-14(7-9-15)16-11-24-21(23)25-12-16/h1,4-9,11-12,17,27H,2-3,10,13H2,(H2,23,24,25)/t17-/m0/s1
InChIKeyUCXRJXWGOQZEPP-KRWDZBQOSA-N
MW428.49 g/mol
LogP2.68
Rot. Bonds5

About [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 118598509) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID118598509
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name[(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNc1ncc(-c2ccc(-c3cccc(F)c3S(=O)(=O)N3CCC[C@H]3CO)cc2)cn1
InChIInChI=1S/C21H21FN4O3S/c22-19-5-1-4-18(20(19)30(28,29)26-10-2-3-17(26)13-27)15-8-6-14(7-9-15)16-11-24-21(23)25-12-16/h1,4-9,11-12,17,27H,2-3,10,13H2,(H2,23,24,25)/t17-/m0/s1
InChIKeyUCXRJXWGOQZEPP-KRWDZBQOSA-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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Related Compounds

[1-[3-(5-aminopyrazin-2-yl)-2-fluoro-6-phenylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 118598448
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
[1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61410837
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
[1-(4-pyridin-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 91467228
[1-(2-amino-6-fluoro-4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 62158489
[1-(2-chloropyrimidin-5-yl)sulfonylpyrrolidin-2-yl]methanol
CID 61409927
[1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 61409885
3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469509

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol (CID 118598509) is [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol is Nc1ncc(-c2ccc(-c3cccc(F)c3S(=O)(=O)N3CCC[C@H]3CO)cc2)cn1.
What is the InChIKey of [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is UCXRJXWGOQZEPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-19-5-1-4-18(20(19)30(28,29)26-10-2-3-17(26)13-27)15-8-6-14(7-9-15)16-11-24-21(23)25-12-16/h1,4-9,11-12,17,27H,2-3,10,13H2,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]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 [(2S)-1-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-6-fluorophenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 118598509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).