4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine

C18H17FN6O2S — CID 95837660

IUPAC4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1c1ccnc(Nc2cncnc2)n1
InChIInChI=1S/C18H17FN6O2S/c19-13-3-5-15(6-4-13)28(26,27)25-9-1-2-17(25)16-7-8-22-18(24-16)23-14-10-20-12-21-11-14/h3-8,10-12,17H,1-2,9H2,(H,22,23,24)/t17-/m0/s1
InChIKeyWKZQQSWKCWQGIA-KRWDZBQOSA-N
MW400.44 g/mol
LogP2.68
Rot. Bonds5

About 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine

4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine (PubChem CID 95837660) has the molecular formula C18H17FN6O2S and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
PubChem CID95837660
Molecular FormulaC18H17FN6O2S
Molecular Weight400.44 g/mol
Exact Mass400.11
IUPAC Name4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1c1ccnc(Nc2cncnc2)n1
InChIInChI=1S/C18H17FN6O2S/c19-13-3-5-15(6-4-13)28(26,27)25-9-1-2-17(25)16-7-8-22-18(24-16)23-14-10-20-12-21-11-14/h3-8,10-12,17H,1-2,9H2,(H,22,23,24)/t17-/m0/s1
InChIKeyWKZQQSWKCWQGIA-KRWDZBQOSA-N
XLogP2.68
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-2-ylpyrazin-2-amine
CID 95836223
2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837864
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyrimidin-2-amine
CID 110267288
N-[4-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 95837680
2-benzyl-6-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110254506
6-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,2-dimethylpyrimidin-4-amine
CID 125000616
N-[6-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-pyridinyl]pyrimidin-2-amine
CID 95835256
N-[6-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-pyridinyl]-4,6-dimethylpyrimidin-2-amine
CID 95813322
4-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]pyrimidine
CID 110114763
4-[(3R)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 124958092
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
6-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-N-pyrazin-2-ylpyrazin-2-amine
CID 95836219

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine?
The IUPAC name of 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine (CID 95837660) is 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine is O=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1c1ccnc(Nc2cncnc2)n1.
What is the InChIKey of 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine?
The InChIKey is WKZQQSWKCWQGIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17FN6O2S/c19-13-3-5-15(6-4-13)28(26,27)25-9-1-2-17(25)16-7-8-22-18(24-16)23-14-10-20-12-21-11-14/h3-8,10-12,17H,1-2,9H2,(H,22,23,24)/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine?
4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine has a molecular weight of 400.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine is sourced from PubChem (CID 95837660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).