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

C39H36FN5O2S — CID 91086473

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

4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (PubChem CID 91086473) has the molecular formula C39H36FN5O2S and a molecular weight of 657.82 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• PubChem CID: 91086473
• Molecular Formula: C39H36FN5O2S
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.26
• IUPAC Name: 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1
• InChI: InChI=1S/C39H36FN5O2S/c1-45(2)21-11-20-34(46)43-32-19-10-17-30(23-32)35-36-38(41-26-42-39(36)48-37(35)29-15-7-4-8-16-29)44-33(28-13-5-3-6-14-28)25-47-24-27-12-9-18-31(40)22-27/h3-20,22-23,26,33H,21,24-25H2,1-2H3,(H,43,46)(H,41,42,44)/t33-/m1/s1
• InChIKey: AOKBCROGNSTRJP-MGBGTMOVSA-N
• XLogP: 8.59
• TPSA: 79.38 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	657.82
LogP ≤ 5	8.59
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 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (CID 91086473) is 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is CN(C)CC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.

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

The InChIKey is AOKBCROGNSTRJP-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H36FN5O2S/c1-45(2)21-11-20-34(46)43-32-19-10-17-30(23-32)35-36-38(41-26-42-39(36)48-37(35)29-15-7-4-8-16-29)44-33(28-13-5-3-6-14-28)25-47-24-27-12-9-18-31(40)22-27/h3-20,22-23,26,33H,21,24-25H2,1-2H3,(H,43,46)(H,41,42,44)/t33-/m1/s1.

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

4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide has a molecular weight of 657.82 g/mol, XLogP of 8.59, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 91086473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).