(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

C39H36FN5O3 — CID 59322571

About (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (PubChem CID 59322571) has the molecular formula C39H36FN5O3 and a molecular weight of 641.75 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• PubChem CID: 59322571
• Molecular Formula: C39H36FN5O3
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.28
• IUPAC Name: (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)cc1
• InChI: InChI=1S/C39H36FN5O3/c1-45(2)22-10-17-34(46)43-32-20-18-29(19-21-32)35-36-38(41-26-42-39(36)48-37(35)30-14-7-4-8-15-30)44-33(28-12-5-3-6-13-28)25-47-24-27-11-9-16-31(40)23-27/h3-21,23,26,33H,22,24-25H2,1-2H3,(H,43,46)(H,41,42,44)/b17-10+/t33-/m1/s1
• InChIKey: OLJMZLWHXCOLBC-KIMVNOEWSA-N
• XLogP: 8.12
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	8.12
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]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (CID 59322571) is (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-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]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)cc1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The InChIKey is OLJMZLWHXCOLBC-KIMVNOEWSA-N. The full InChI is InChI=1S/C39H36FN5O3/c1-45(2)22-10-17-34(46)43-32-20-18-29(19-21-32)35-36-38(41-26-42-39(36)48-37(35)30-14-7-4-8-15-30)44-33(28-12-5-3-6-13-28)25-47-24-27-11-9-16-31(40)23-27/h3-21,23,26,33H,22,24-25H2,1-2H3,(H,43,46)(H,41,42,44)/b17-10+/t33-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide has a molecular weight of 641.75 g/mol, XLogP of 8.12, 13 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]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 59322571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).