N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid

C25H28F4N6O6S — CID 66884870

IUPACN,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)COc1cccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27FN6O4S.C2HF3O2/c1-4-30(5-2)21(31)15-34-17-10-8-9-16(13-17)26-23-25-14-18(24)22(28-23)27-19-11-6-7-12-20(19)29-35(3,32)33;3-2(4,5)1(6)7/h6-14,29H,4-5,15H2,1-3H3,(H2,25,26,27,28);(H,6,7)
InChIKeyNXWLJQQMRUNSAB-UHFFFAOYSA-N
MW616.59 g/mol
LogP4.35
Rot. Bonds11

About N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid

N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 66884870) has the molecular formula C25H28F4N6O6S and a molecular weight of 616.59 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID66884870
Molecular FormulaC25H28F4N6O6S
Molecular Weight616.59 g/mol
Exact Mass616.17
IUPAC NameN,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)COc1cccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27FN6O4S.C2HF3O2/c1-4-30(5-2)21(31)15-34-17-10-8-9-16(13-17)26-23-25-14-18(24)22(28-23)27-19-11-6-7-12-20(19)29-35(3,32)33;3-2(4,5)1(6)7/h6-14,29H,4-5,15H2,1-3H3,(H2,25,26,27,28);(H,6,7)
InChIKeyNXWLJQQMRUNSAB-UHFFFAOYSA-N
XLogP4.35
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
CID 143861968
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66886013
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid (CID 66884870) is N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)COc1cccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXWLJQQMRUNSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4S.C2HF3O2/c1-4-30(5-2)21(31)15-34-17-10-8-9-16(13-17)26-23-25-14-18(24)22(28-23)27-19-11-6-7-12-20(19)29-35(3,32)33;3-2(4,5)1(6)7/h6-14,29H,4-5,15H2,1-3H3,(H2,25,26,27,28);(H,6,7).
What are the key properties of N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.59 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66884870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).