4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine

C20H21N5O3S — CID 125019478

IUPAC4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H](c3ccnc(Nc4ccccn4)n3)C2)cc1
InChIInChI=1S/C20H21N5O3S/c1-28-16-5-7-17(8-6-16)29(26,27)25-13-10-15(14-25)18-9-12-22-20(23-18)24-19-4-2-3-11-21-19/h2-9,11-12,15H,10,13-14H2,1H3,(H,21,22,23,24)/t15-/m0/s1
InChIKeyXWGRXAPUGARVHI-HNNXBMFYSA-N
MW411.49 g/mol
LogP2.80
Rot. Bonds6

About 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine

4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine (PubChem CID 125019478) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
PubChem CID125019478
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H](c3ccnc(Nc4ccccn4)n3)C2)cc1
InChIInChI=1S/C20H21N5O3S/c1-28-16-5-7-17(8-6-16)29(26,27)25-13-10-15(14-25)18-9-12-22-20(23-18)24-19-4-2-3-11-21-19/h2-9,11-12,15H,10,13-14H2,1H3,(H,21,22,23,24)/t15-/m0/s1
InChIKeyXWGRXAPUGARVHI-HNNXBMFYSA-N
XLogP2.80
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 95837666
4-[(3R)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 124958092
4-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 95837996
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyrimidin-2-amine
CID 110267288
cyclohexyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155902293
2-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-3-methylimidazo[4,5-b]pyridine
CID 95110337
4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(3-methyl-2-pyridinyl)pyrimidin-2-amine
CID 110268414
5-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 95845003
N-[6-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
CID 110265538
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
4-[(2R)-1-methylsulfonylpiperidin-2-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 95837595
4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
CID 124945204

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine (CID 125019478) is 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine is COc1ccc(S(=O)(=O)N2CC[C@H](c3ccnc(Nc4ccccn4)n3)C2)cc1.
What is the InChIKey of 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine?
The InChIKey is XWGRXAPUGARVHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-28-16-5-7-17(8-6-16)29(26,27)25-13-10-15(14-25)18-9-12-22-20(23-18)24-19-4-2-3-11-21-19/h2-9,11-12,15H,10,13-14H2,1H3,(H,21,22,23,24)/t15-/m0/s1.
What are the key properties of 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine?
4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine has a molecular weight of 411.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine is sourced from PubChem (CID 125019478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).