(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

C33H32FN5O3 — CID 46212974

About (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (PubChem CID 46212974) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• PubChem CID: 46212974
• Molecular Formula: C33H32FN5O3
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.25
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2coc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1
• InChI: InChI=1S/C33H32FN5O3/c1-39(2)16-8-15-30(40)37-27-14-7-12-25(18-27)28-20-42-33-31(28)32(35-22-36-33)38-29(24-10-4-3-5-11-24)21-41-19-23-9-6-13-26(34)17-23/h3-15,17-18,20,22,29H,16,19,21H2,1-2H3,(H,37,40)(H,35,36,38)/b15-8+/t29-/m1/s1
• InChIKey: YKQUFEJGHZBDHD-MRZSTWSJSA-N
• XLogP: 6.46
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (CID 46212974) is (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2coc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The InChIKey is YKQUFEJGHZBDHD-MRZSTWSJSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-39(2)16-8-15-30(40)37-27-14-7-12-25(18-27)28-20-42-33-31(28)32(35-22-36-33)38-29(24-10-4-3-5-11-24)21-41-19-23-9-6-13-26(34)17-23/h3-15,17-18,20,22,29H,16,19,21H2,1-2H3,(H,37,40)(H,35,36,38)/b15-8+/t29-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide has a molecular weight of 565.65 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 46212974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).