N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide

C15H16FN5O2S — CID 135321281

IUPACN-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(Nc1ncc(C#N)cn1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN5O2S/c1-24(22,23)20-7-6-14(12-2-4-13(16)5-3-12)21-15-18-9-11(8-17)10-19-15/h2-5,9-10,14,20H,6-7H2,1H3,(H,18,19,21)
InChIKeyIIIDNZKPVGBMIV-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.58
Rot. Bonds7

About N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide

N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide (PubChem CID 135321281) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide
PubChem CID135321281
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC NameN-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(Nc1ncc(C#N)cn1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN5O2S/c1-24(22,23)20-7-6-14(12-2-4-13(16)5-3-12)21-15-18-9-11(8-17)10-19-15/h2-5,9-10,14,20H,6-7H2,1H3,(H,18,19,21)
InChIKeyIIIDNZKPVGBMIV-UHFFFAOYSA-N
XLogP1.58
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(2,4-difluorophenyl)ethyl]methanesulfonamide
CID 135321179
2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
CID 135321199
2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 135321035
tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 135321132
2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile
CID 135321208
N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 135320985
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
N-[2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]methanesulfonamide
CID 54938767
N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride
CID 56603081
5-fluoro-N-(1-methylsulfonylpropan-2-yl)pyrimidin-2-amine
CID 115750151
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]methanesulfonamide
CID 69436440

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide (CID 135321281) is N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide is CS(=O)(=O)NCCC(Nc1ncc(C#N)cn1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide?
The InChIKey is IIIDNZKPVGBMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2S/c1-24(22,23)20-7-6-14(12-2-4-13(16)5-3-12)21-15-18-9-11(8-17)10-19-15/h2-5,9-10,14,20H,6-7H2,1H3,(H,18,19,21).
What are the key properties of N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide?
N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide has a molecular weight of 349.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide is sourced from PubChem (CID 135321281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).