N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide

C24H22F2N6O3S — CID 146528528

IUPACN-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide
SMILESNCCNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1
InChIInChI=1S/C24H22F2N6O3S/c25-21-19(32-36(33,34)15-16-5-2-1-3-6-16)8-9-20(22(21)26)35-23-17(7-4-12-28-23)18-10-13-29-24(31-18)30-14-11-27/h1-10,12-13,32H,11,14-15,27H2,(H,29,30,31)
InChIKeyJDRIUFZMZHSKTC-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.92
Rot. Bonds10

About N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide

N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 146528528) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide
PubChem CID146528528
Molecular FormulaC24H22F2N6O3S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC NameN-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide
SMILESNCCNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1
InChIInChI=1S/C24H22F2N6O3S/c25-21-19(32-36(33,34)15-16-5-2-1-3-6-16)8-9-20(22(21)26)35-23-17(7-4-12-28-23)18-10-13-29-24(31-18)30-14-11-27/h1-10,12-13,32H,11,14-15,27H2,(H,29,30,31)
InChIKeyJDRIUFZMZHSKTC-UHFFFAOYSA-N
XLogP3.92
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528089
N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146528110
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 167358738
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-cyclohexylmethanesulfonamide
CID 146528091
1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146529284
N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide
CID 174239673
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide
CID 146528164
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 156701906
tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167358751
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 175109388
3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide
CID 167358692
2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
CID 146528194

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide (CID 146528528) is N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide is NCCNc1nccc(-c2cccnc2Oc2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1.
What is the InChIKey of N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is JDRIUFZMZHSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c25-21-19(32-36(33,34)15-16-5-2-1-3-6-16)8-9-20(22(21)26)35-23-17(7-4-12-28-23)18-10-13-29-24(31-18)30-14-11-27/h1-10,12-13,32H,11,14-15,27H2,(H,29,30,31).
What are the key properties of N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide?
N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146528528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).