(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide

C23H21ClFN5O2S — CID 86302307

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide
SMILESO=C(/C=C/CN1C[C@H]2CC[C@@H]1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C23H21ClFN5O2S/c24-16-9-14(4-5-17(16)25)28-22-15-10-21(33-23(15)27-12-26-22)29-20(32)2-1-7-30-11-13-3-6-18(30)19(31)8-13/h1-2,4-5,9-10,12-13,18H,3,6-8,11H2,(H,29,32)(H,26,27,28)/b2-1+/t13-,18+/m0/s1
InChIKeyWDQXCAKHPJSZET-PKFCRQPISA-N
MW485.97 g/mol
LogP4.78
Rot. Bonds6

About (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide (PubChem CID 86302307) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide
PubChem CID86302307
Molecular FormulaC23H21ClFN5O2S
Molecular Weight485.97 g/mol
Exact Mass485.11
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide
SMILESO=C(/C=C/CN1C[C@H]2CC[C@@H]1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C23H21ClFN5O2S/c24-16-9-14(4-5-17(16)25)28-22-15-10-21(33-23(15)27-12-26-22)29-20(32)2-1-7-30-11-13-3-6-18(30)19(31)8-13/h1-2,4-5,9-10,12-13,18H,3,6-8,11H2,(H,29,32)(H,26,27,28)/b2-1+/t13-,18+/m0/s1
InChIKeyWDQXCAKHPJSZET-PKFCRQPISA-N
XLogP4.78
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 126510532
(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-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 58116826
4-(7-azabicyclo[4.2.0]octan-7-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 123386424
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide
CID 86764908
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide
CID 76663329
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide
CID 69373208
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 70039591

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide (CID 86302307) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide is O=C(/C=C/CN1C[C@H]2CC[C@@H]1C(=O)C2)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-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide?
The InChIKey is WDQXCAKHPJSZET-PKFCRQPISA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c24-16-9-14(4-5-17(16)25)28-22-15-10-21(33-23(15)27-12-26-22)29-20(32)2-1-7-30-11-13-3-6-18(30)19(31)8-13/h1-2,4-5,9-10,12-13,18H,3,6-8,11H2,(H,29,32)(H,26,27,28)/b2-1+/t13-,18+/m0/s1.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide has a molecular weight of 485.97 g/mol, XLogP of 4.78, 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-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide is sourced from PubChem (CID 86302307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).