(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one

C24H28ClFN4OS — CID 71025433

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one
SMILESCCCNC/C=C/C(=O)CCc1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CCC
InChIInChI=1S/C24H28ClFN4OS/c1-3-6-18-21(11-9-17(31)7-5-13-27-12-4-2)32-24-22(18)23(28-15-29-24)30-16-8-10-20(26)19(25)14-16/h5,7-8,10,14-15,27H,3-4,6,9,11-13H2,1-2H3,(H,28,29,30)/b7-5+
InChIKeyJAGZDPHCQYUYCJ-FNORWQNLSA-N
MW475.03 g/mol
LogP6.24
Rot. Bonds12

About (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one (PubChem CID 71025433) has the molecular formula C24H28ClFN4OS and a molecular weight of 475.03 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one
PubChem CID71025433
Molecular FormulaC24H28ClFN4OS
Molecular Weight475.03 g/mol
Exact Mass474.17
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one
SMILESCCCNC/C=C/C(=O)CCc1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CCC
InChIInChI=1S/C24H28ClFN4OS/c1-3-6-18-21(11-9-17(31)7-5-13-27-12-4-2)32-24-22(18)23(28-15-29-24)30-16-8-10-20(26)19(25)14-16/h5,7-8,10,14-15,27H,3-4,6,9,11-13H2,1-2H3,(H,28,29,30)/b7-5+
InChIKeyJAGZDPHCQYUYCJ-FNORWQNLSA-N
XLogP6.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one
CID 70915432
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
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]-5-hydroxypent-2-en-1-one
CID 66900147
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
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-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
N-(3-chloro-4-fluorophenyl)-4-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 143192525
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
(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-(1,3-thiazolidin-3-yl)but-2-en-1-one
CID 59586963
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate
CID 143775786

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one (CID 71025433) is (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one is CCCNC/C=C/C(=O)CCc1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CCC.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one?
The InChIKey is JAGZDPHCQYUYCJ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H28ClFN4OS/c1-3-6-18-21(11-9-17(31)7-5-13-27-12-4-2)32-24-22(18)23(28-15-29-24)30-16-8-10-20(26)19(25)14-16/h5,7-8,10,14-15,27H,3-4,6,9,11-13H2,1-2H3,(H,28,29,30)/b7-5+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one has a molecular weight of 475.03 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one is sourced from PubChem (CID 71025433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).