N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide

C21H19ClN8O3 — CID 53357891

IUPACN-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1
InChIInChI=1S/C21H19ClN8O3/c1-3-16(31)24-9-13-10-32-21(29-13)18-19(23)25-11-26-20(18)28-12-4-5-15(14(22)8-12)33-17-6-7-27-30(17)2/h3-8,10-11H,1,9H2,2H3,(H,24,31)(H3,23,25,26,28)
InChIKeyONZOMVRABLUYHJ-UHFFFAOYSA-N
MW466.89 g/mol
LogP3.44
Rot. Bonds8

About N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide

N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (PubChem CID 53357891) has the molecular formula C21H19ClN8O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
PubChem CID53357891
Molecular FormulaC21H19ClN8O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC NameN-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1
InChIInChI=1S/C21H19ClN8O3/c1-3-16(31)24-9-13-10-32-21(29-13)18-19(23)25-11-26-20(18)28-12-4-5-15(14(22)8-12)33-17-6-7-27-30(17)2/h3-8,10-11H,1,9H2,2H3,(H,24,31)(H3,23,25,26,28)
InChIKeyONZOMVRABLUYHJ-UHFFFAOYSA-N
XLogP3.44
TPSA146.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
CID 53358704
N-[[2-[4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-hydroxypropanamide
CID 142709232
N-[[2-[4-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 53358008
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406
1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931579
4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide
CID 170746671
N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571615
4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 25271515
methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
CID 25242463
N-[4-[2-(3-chloro-4-methoxyanilino)-1,3-thiazol-4-yl]phenyl]prop-2-enamide
CID 142697324
N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide
CID 67364927
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (CID 53357891) is N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1.
What is the InChIKey of N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
The InChIKey is ONZOMVRABLUYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O3/c1-3-16(31)24-9-13-10-32-21(29-13)18-19(23)25-11-26-20(18)28-12-4-5-15(14(22)8-12)33-17-6-7-27-30(17)2/h3-8,10-11H,1,9H2,2H3,(H,24,31)(H3,23,25,26,28).
What are the key properties of N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide has a molecular weight of 466.89 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxyanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 53357891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).