(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide

C20H19ClFN5O2S — CID 86302309

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H19ClFN5O2S/c21-15-10-13(3-4-16(15)22)25-19-14-11-18(30-20(14)24-12-23-19)26-17(28)2-1-5-27-6-8-29-9-7-27/h1-4,10-12H,5-9H2,(H,26,28)(H,23,24,25)/b2-1+
InChIKeyHJQXQSGWELLIGJ-OWOJBTEDSA-N
MW447.92 g/mol
LogP4.05
Rot. Bonds6

About (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 86302309) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide
PubChem CID86302309
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H19ClFN5O2S/c21-15-10-13(3-4-16(15)22)25-19-14-11-18(30-20(14)24-12-23-19)26-17(28)2-1-5-27-6-8-29-9-7-27/h1-4,10-12H,5-9H2,(H,26,28)(H,23,24,25)/b2-1+
InChIKeyHJQXQSGWELLIGJ-OWOJBTEDSA-N
XLogP4.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2525652
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(6-oxo-2-azabicyclo[2.2.2]octan-2-yl)but-2-enamide
CID 90655145
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N7-(3-chloro-4-fluorophenyl)-N2-(2-morpholinoethyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 11517095
N7-(3-chloro-4-fluorophenyl)-N2-(4-(2-morpholinoethyl)phenyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 16036987
N7-(3-chloro-4-fluorophenyl)-N2-(4-(morpholinomethyl)phenyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 16037086
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
CID 25195479
N-(3-Chloro-4-fluorophenyl)-7-{(2E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 25221099
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]but-2-en-1-one
CID 25221214
N-(3,4-Dichlorophenyl)-8-[(2E)-4-(1,4-oxazepan-4-yl)but-2-enoyl]-6,7,8,9-tetrahydro-5H-pyrimido[5',4':4,5]thieno[2,3-c]azepin-4-amine
CID 25222663
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
(E)-4-[bis(2-methoxyethyl)amino]-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 58116996

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 86302309) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide is O=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is HJQXQSGWELLIGJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c21-15-10-13(3-4-16(15)22)25-19-14-11-18(30-20(14)24-12-23-19)26-17(28)2-1-5-27-6-8-29-9-7-27/h1-4,10-12H,5-9H2,(H,26,28)(H,23,24,25)/b2-1+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 447.92 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 86302309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).