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

C20H17ClF3N5OS — CID 90655172

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

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide (PubChem CID 90655172) has the molecular formula C20H17ClF3N5OS and a molecular weight of 467.90 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
• PubChem CID: 90655172
• Molecular Formula: C20H17ClF3N5OS
• Molecular Weight: 467.90 g/mol
• Exact Mass: 467.08
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
• SMILES: O=C(/C=C/CN1CCC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
• InChI: InChI=1S/C20H17ClF3N5OS/c21-14-8-12(3-4-15(14)22)27-18-13-9-17(31-19(13)26-11-25-18)28-16(30)2-1-6-29-7-5-20(23,24)10-29/h1-4,8-9,11H,5-7,10H2,(H,28,30)(H,25,26,27)/b2-1+
• InChIKey: XCWJDSNCBZCEQB-OWOJBTEDSA-N
• XLogP: 5.06
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.90
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide (CID 90655172) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide is O=C(/C=C/CN1CCC(F)(F)C1)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-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?

The InChIKey is XCWJDSNCBZCEQB-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H17ClF3N5OS/c21-14-8-12(3-4-15(14)22)27-18-13-9-17(31-19(13)26-11-25-18)28-16(30)2-1-6-29-7-5-20(23,24)10-29/h1-4,8-9,11H,5-7,10H2,(H,28,30)(H,25,26,27)/b2-1+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide has a molecular weight of 467.90 g/mol, XLogP of 5.06, 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-(3,3-difluoropyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 90655172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).