(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide

C33H32FN5O2S — CID 59322537

About (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide (PubChem CID 59322537) has the molecular formula C33H32FN5O2S and a molecular weight of 581.72 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide
• PubChem CID: 59322537
• Molecular Formula: C33H32FN5O2S
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.23
• IUPAC Name: (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)cc1
• InChI: InChI=1S/C33H32FN5O2S/c1-39(2)17-7-12-31(40)37-27-15-13-25(14-16-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-9-4-3-5-10-24)21-41-20-23-8-6-11-26(34)18-23/h3-16,18-19,22,29H,17,20-21H2,1-2H3,(H,37,40)(H,35,36,38)/b12-7+/t29-/m1/s1
• InChIKey: OAIYESCJOIGCPA-XKDNJIINSA-N
• XLogP: 6.92
• TPSA: 79.38 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	581.72
LogP ≤ 5	6.92
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-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide (CID 59322537) is (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)cc1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

The InChIKey is OAIYESCJOIGCPA-XKDNJIINSA-N. The full InChI is InChI=1S/C33H32FN5O2S/c1-39(2)17-7-12-31(40)37-27-15-13-25(14-16-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-9-4-3-5-10-24)21-41-20-23-8-6-11-26(34)18-23/h3-16,18-19,22,29H,17,20-21H2,1-2H3,(H,37,40)(H,35,36,38)/b12-7+/t29-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide has a molecular weight of 581.72 g/mol, XLogP of 6.92, 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-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide is sourced from PubChem (CID 59322537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).