(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide

C21H21ClFN5OS — CID 86302282

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H21ClFN5OS/c22-16-11-14(6-7-17(16)23)26-20-15-12-19(30-21(15)25-13-24-20)27-18(29)5-4-10-28-8-2-1-3-9-28/h4-7,11-13H,1-3,8-10H2,(H,27,29)(H,24,25,26)/b5-4+
InChIKeyQDASMWJJFLCOHF-SNAWJCMRSA-N
MW445.95 g/mol
LogP5.21
Rot. Bonds6

About (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 86302282) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID86302282
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H21ClFN5OS/c22-16-11-14(6-7-17(16)23)26-20-15-12-19(30-21(15)25-13-24-20)27-18(29)5-4-10-28-8-2-1-3-9-28/h4-7,11-13H,1-3,8-10H2,(H,27,29)(H,24,25,26)/b5-4+
InChIKeyQDASMWJJFLCOHF-SNAWJCMRSA-N
XLogP5.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperidin-1-ylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 86302282) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide is O=C(/C=C/CN1CCCCC1)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-piperidin-1-ylbut-2-enamide?
The InChIKey is QDASMWJJFLCOHF-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c22-16-11-14(6-7-17(16)23)26-20-15-12-19(30-21(15)25-13-24-20)27-18(29)5-4-10-28-8-2-1-3-9-28/h4-7,11-13H,1-3,8-10H2,(H,27,29)(H,24,25,26)/b5-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 445.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 86302282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).