N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide

C21H24FN7O3 — CID 143861968

IUPACN-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccccc3NN(C)O)n2)c1
InChIInChI=1S/C21H24FN7O3/c1-3-23-19(30)13-32-15-8-6-7-14(11-15)25-21-24-12-16(22)20(27-21)26-17-9-4-5-10-18(17)28-29(2)31/h4-12,28,31H,3,13H2,1-2H3,(H,23,30)(H2,24,25,26,27)
InChIKeyATKXJRWCILSDMQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.27
Rot. Bonds10

About N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide

N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide (PubChem CID 143861968) has the molecular formula C21H24FN7O3 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
PubChem CID143861968
Molecular FormulaC21H24FN7O3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC NameN-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccccc3NN(C)O)n2)c1
InChIInChI=1S/C21H24FN7O3/c1-3-23-19(30)13-32-15-8-6-7-14(11-15)25-21-24-12-16(22)20(27-21)26-17-9-4-5-10-18(17)28-29(2)31/h4-12,28,31H,3,13H2,1-2H3,(H,23,30)(H2,24,25,26,27)
InChIKeyATKXJRWCILSDMQ-UHFFFAOYSA-N
XLogP3.27
TPSA123.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174475621
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
N-ethyl-2-[3-(methylamino)phenoxy]acetamide
CID 143296990
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 11648621
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
2-[3-[[5-fluoro-4-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 150054466

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide (CID 143861968) is N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide is CCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccccc3NN(C)O)n2)c1.
What is the InChIKey of N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide?
The InChIKey is ATKXJRWCILSDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3/c1-3-23-19(30)13-32-15-8-6-7-14(11-15)25-21-24-12-16(22)20(27-21)26-17-9-4-5-10-18(17)28-29(2)31/h4-12,28,31H,3,13H2,1-2H3,(H,23,30)(H2,24,25,26,27).
What are the key properties of N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide?
N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide has a molecular weight of 441.47 g/mol, XLogP of 3.27, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 143861968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).