N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide

C20H21FN8O2S — CID 89149888

IUPACN'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
SMILESC=CN(/N=C\N)c1cccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C20H21FN8O2S/c1-3-29(24-13-22)15-8-6-7-14(11-15)25-20-23-12-16(21)19(27-20)26-17-9-4-5-10-18(17)28-32(2,30)31/h3-13,28H,1H2,2H3,(H2,22,24)(H2,23,25,26,27)
InChIKeyPWRCZKFZVYFKHK-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.33
Rot. Bonds9

About N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide

N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide (PubChem CID 89149888) has the molecular formula C20H21FN8O2S and a molecular weight of 456.51 g/mol. Its IUPAC name is N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide.

Molecular Properties

Compound NameN'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
PubChem CID89149888
Molecular FormulaC20H21FN8O2S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC NameN'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
SMILESC=CN(/N=C\N)c1cccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C20H21FN8O2S/c1-3-29(24-13-22)15-8-6-7-14(11-15)25-20-23-12-16(21)19(27-20)26-17-9-4-5-10-18(17)28-32(2,30)31/h3-13,28H,1H2,2H3,(H2,22,24)(H2,23,25,26,27)
InChIKeyPWRCZKFZVYFKHK-UHFFFAOYSA-N
XLogP3.33
TPSA137.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46947003
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236428
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
CID 90667458
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846

Frequently Asked Questions

What is the IUPAC name of N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide?
The IUPAC name of N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide (CID 89149888) is N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide.
What is the SMILES notation for N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide?
The canonical SMILES for N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide is C=CN(/N=C\N)c1cccc(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.
What is the InChIKey of N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide?
The InChIKey is PWRCZKFZVYFKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O2S/c1-3-29(24-13-22)15-8-6-7-14(11-15)25-20-23-12-16(21)19(27-20)26-17-9-4-5-10-18(17)28-32(2,30)31/h3-13,28H,1H2,2H3,(H2,22,24)(H2,23,25,26,27).
What are the key properties of N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide?
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide has a molecular weight of 456.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide is sourced from PubChem (CID 89149888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).