(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide

C47H49BF2N8O4 — CID 146827288

About (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide (PubChem CID 146827288) has the molecular formula C47H49BF2N8O4 and a molecular weight of 838.77 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 146827288
• Molecular Formula: C47H49BF2N8O4
• Molecular Weight: 838.77 g/mol
• Exact Mass: 838.39
• IUPAC Name: (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide
• SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCN3CCN(C/C=C/C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(Oc6ccccc6)cc5)c4)CC3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C47H49BF2N8O4/c1-33-29-34(2)57-43(33)31-38-18-17-37(58(38)48(57,49)50)19-20-39(59)10-7-23-55-25-27-56(28-26-55)24-8-14-44(60)54-36-9-6-13-42(30-36)62-47-45(46(51)52-32-53-47)35-15-21-41(22-16-35)61-40-11-4-3-5-12-40/h3-6,8-9,11-18,21-22,29-32H,7,10,19-20,23-28H2,1-2H3,(H,54,60)(H2,51,52,53)/b14-8+
• InChIKey: SDFIDJOJBRDQPU-RIYZIHGNSA-N
• XLogP: 8.27
• TPSA: 130.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.77
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide (CID 146827288) is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCN3CCN(C/C=C/C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(Oc6ccccc6)cc5)c4)CC3)=[N+]1[B-]2(F)F.

What is the InChIKey of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide?

The InChIKey is SDFIDJOJBRDQPU-RIYZIHGNSA-N. The full InChI is InChI=1S/C47H49BF2N8O4/c1-33-29-34(2)57-43(33)31-38-18-17-37(58(38)48(57,49)50)19-20-39(59)10-7-23-55-25-27-56(28-26-55)24-8-14-44(60)54-36-9-6-13-42(30-36)62-47-45(46(51)52-32-53-47)35-15-21-41(22-16-35)61-40-11-4-3-5-12-40/h3-6,8-9,11-18,21-22,29-32H,7,10,19-20,23-28H2,1-2H3,(H,54,60)(H2,51,52,53)/b14-8+.

What are the key properties of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide?

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide has a molecular weight of 838.77 g/mol, XLogP of 8.27, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 146827288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).