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

C33H31ClFN5O2S — CID 90976956

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

N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 90976956) has the molecular formula C33H31ClFN5O2S and a molecular weight of 616.16 g/mol. Its IUPAC name is N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 90976956
• Molecular Formula: C33H31ClFN5O2S
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.19
• IUPAC Name: N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1cccc(-c2c(Cl)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1
• InChI: InChI=1S/C33H31ClFN5O2S/c1-40(2)16-8-15-28(41)38-26-14-7-12-24(18-26)29-30-32(36-21-37-33(30)43-31(29)34)39-27(23-10-4-3-5-11-23)20-42-19-22-9-6-13-25(35)17-22/h3-15,17-18,21,27H,16,19-20H2,1-2H3,(H,38,41)(H,36,37,39)/t27-/m1/s1
• InChIKey: JOCMPEQRXJGVNK-HHHXNRCGSA-N
• XLogP: 7.58
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	7.58
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 N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 90976956) is N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide.

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

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

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

The InChIKey is JOCMPEQRXJGVNK-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H31ClFN5O2S/c1-40(2)16-8-15-28(41)38-26-14-7-12-24(18-26)29-30-32(36-21-37-33(30)43-31(29)34)39-27(23-10-4-3-5-11-23)20-42-19-22-9-6-13-25(35)17-22/h3-15,17-18,21,27H,16,19-20H2,1-2H3,(H,38,41)(H,36,37,39)/t27-/m1/s1.

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

N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 616.16 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 90976956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).