1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

C17H22FN5O2S — CID 122327732

IUPAC1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1F)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C17H22FN5O2S/c18-15-6-2-1-5-14(15)12-26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-3-4-10-23/h1-2,5-6,11,13,22H,3-4,7-10,12H2,(H,19,20,21)
InChIKeyGMTNGOUZVRRNKU-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.75
Rot. Bonds8

About 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 122327732) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID122327732
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1F)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C17H22FN5O2S/c18-15-6-2-1-5-14(15)12-26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-3-4-10-23/h1-2,5-6,11,13,22H,3-4,7-10,12H2,(H,19,20,21)
InChIKeyGMTNGOUZVRRNKU-UHFFFAOYSA-N
XLogP1.75
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122328858
1-(2-fluorophenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295051
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343153
1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122293510
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843
2-[[6-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 56752776
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308318

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 122327732) is 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is O=S(=O)(Cc1ccccc1F)NCCNc1cc(N2CCCC2)ncn1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is GMTNGOUZVRRNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c18-15-6-2-1-5-14(15)12-26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-3-4-10-23/h1-2,5-6,11,13,22H,3-4,7-10,12H2,(H,19,20,21).
What are the key properties of 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122327732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).