(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide

C41H43N9O5S — CID 90225984

About (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide (PubChem CID 90225984) has the molecular formula C41H43N9O5S and a molecular weight of 773.92 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 90225984
• Molecular Formula: C41H43N9O5S
• Molecular Weight: 773.92 g/mol
• Exact Mass: 773.31
• IUPAC Name: (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide
• SMILES: N#C/C(=C\CN1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C41H43N9O5S/c42-24-28(17-18-49-19-21-50(22-20-49)35(51)12-5-4-11-34-37-33(25-56-34)47-41(53)48-37)39(52)46-29-7-6-10-32(23-29)55-40-36(38(43)44-26-45-40)27-13-15-31(16-14-27)54-30-8-2-1-3-9-30/h1-3,6-10,13-17,23,26,33-34,37H,4-5,11-12,18-22,25H2,(H,46,52)(H2,43,44,45)(H2,47,48,53)/b28-17+
• InChIKey: BNTIBBGJPRWTHD-OGLMXYFKSA-N
• XLogP: 5.57
• TPSA: 187.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide (CID 90225984) is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide is N#C/C(=C\CN1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide?

The InChIKey is BNTIBBGJPRWTHD-OGLMXYFKSA-N. The full InChI is InChI=1S/C41H43N9O5S/c42-24-28(17-18-49-19-21-50(22-20-49)35(51)12-5-4-11-34-37-33(25-56-34)47-41(53)48-37)39(52)46-29-7-6-10-32(23-29)55-40-36(38(43)44-26-45-40)27-13-15-31(16-14-27)54-30-8-2-1-3-9-30/h1-3,6-10,13-17,23,26,33-34,37H,4-5,11-12,18-22,25H2,(H,46,52)(H2,43,44,45)(H2,47,48,53)/b28-17+.

What are the key properties of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide?

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide has a molecular weight of 773.92 g/mol, XLogP of 5.57, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 90225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).