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

C21H19ClF3N5OS — CID 86302308

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
SMILESO=C(/C=C/CN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H19ClF3N5OS/c22-15-10-13(3-4-16(15)23)28-19-14-11-18(32-20(14)27-12-26-19)29-17(31)2-1-7-30-8-5-21(24,25)6-9-30/h1-4,10-12H,5-9H2,(H,29,31)(H,26,27,28)/b2-1+
InChIKeyUHEABVVFVAVASY-OWOJBTEDSA-N
MW481.93 g/mol
LogP5.45
Rot. Bonds6

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

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide (PubChem CID 86302308) has the molecular formula C21H19ClF3N5OS and a molecular weight of 481.93 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
PubChem CID86302308
Molecular FormulaC21H19ClF3N5OS
Molecular Weight481.93 g/mol
Exact Mass481.10
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
SMILESO=C(/C=C/CN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H19ClF3N5OS/c22-15-10-13(3-4-16(15)23)28-19-14-11-18(32-20(14)27-12-26-19)29-17(31)2-1-7-30-8-5-21(24,25)6-9-30/h1-4,10-12H,5-9H2,(H,29,31)(H,26,27,28)/b2-1+
InChIKeyUHEABVVFVAVASY-OWOJBTEDSA-N
XLogP5.45
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide (CID 86302308) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide is O=C(/C=C/CN1CCC(F)(F)CC1)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-(4,4-difluoropiperidin-1-yl)but-2-enamide?
The InChIKey is UHEABVVFVAVASY-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H19ClF3N5OS/c22-15-10-13(3-4-16(15)23)28-19-14-11-18(32-20(14)27-12-26-19)29-17(31)2-1-7-30-8-5-21(24,25)6-9-30/h1-4,10-12H,5-9H2,(H,29,31)(H,26,27,28)/b2-1+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide has a molecular weight of 481.93 g/mol, XLogP of 5.45, 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-(4,4-difluoropiperidin-1-yl)but-2-enamide is sourced from PubChem (CID 86302308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).