(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide

C25H27FN6O — CID 143794355

About (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 143794355) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
• PubChem CID: 143794355
• Molecular Formula: C25H27FN6O
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.22
• IUPAC Name: (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
• SMILES: Cc1cc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN4CCCC4)c3)ncn2)ccc1F
• InChI: InChI=1S/C25H27FN6O/c1-18-14-21(9-10-22(18)26)30-24-16-23(27-17-28-24)29-19-6-4-7-20(15-19)31-25(33)8-5-13-32-11-2-3-12-32/h4-10,14-17H,2-3,11-13H2,1H3,(H,31,33)(H2,27,28,29,30)/b8-5+
• InChIKey: YQZMVVHCNCJYDR-VMPITWQZSA-N
• XLogP: 5.00
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
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-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide (CID 143794355) is (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide is Cc1cc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN4CCCC4)c3)ncn2)ccc1F.

What is the InChIKey of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?

The InChIKey is YQZMVVHCNCJYDR-VMPITWQZSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-18-14-21(9-10-22(18)26)30-24-16-23(27-17-28-24)29-19-6-4-7-20(15-19)31-25(33)8-5-13-32-11-2-3-12-32/h4-10,14-17H,2-3,11-13H2,1H3,(H,31,33)(H2,27,28,29,30)/b8-5+.

What are the key properties of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?

(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 143794355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).