1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide

C18H18F2N6O2S — CID 122314431

IUPAC1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1cc(F)ccc1F)NCCNc1cc(Nc2ccccn2)ncn1
InChIInChI=1S/C18H18F2N6O2S/c19-14-4-5-15(20)13(9-14)11-29(27,28)25-8-7-22-17-10-18(24-12-23-17)26-16-3-1-2-6-21-16/h1-6,9-10,12,25H,7-8,11H2,(H2,21,22,23,24,26)
InChIKeyOKJAQPNSNBSYQM-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.42
Rot. Bonds9

About 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide

1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 122314431) has the molecular formula C18H18F2N6O2S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID122314431
Molecular FormulaC18H18F2N6O2S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1cc(F)ccc1F)NCCNc1cc(Nc2ccccn2)ncn1
InChIInChI=1S/C18H18F2N6O2S/c19-14-4-5-15(20)13(9-14)11-29(27,28)25-8-7-22-17-10-18(24-12-23-17)26-16-3-1-2-6-21-16/h1-6,9-10,12,25H,7-8,11H2,(H2,21,22,23,24,26)
InChIKeyOKJAQPNSNBSYQM-UHFFFAOYSA-N
XLogP2.42
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314427
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122349232
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122293495
2-(2,6-dioxopiperidin-1-yl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]ethanesulfonamide
CID 122314407
2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 71800122
4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314206
1-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]imidazole-4-sulfonamide
CID 122314441
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314842
1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122327732
1-(2,5-difluorophenyl)-N-[2-(2-pyridin-2-ylimidazol-1-yl)ethyl]methanesulfonamide
CID 86266172

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 122314431) is 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide is O=S(=O)(Cc1cc(F)ccc1F)NCCNc1cc(Nc2ccccn2)ncn1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is OKJAQPNSNBSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2S/c19-14-4-5-15(20)13(9-14)11-29(27,28)25-8-7-22-17-10-18(24-12-23-17)26-16-3-1-2-6-21-16/h1-6,9-10,12,25H,7-8,11H2,(H2,21,22,23,24,26).
What are the key properties of 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 420.45 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122314431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).