(E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one

C46H54BF2N11O2 — CID 171378828

About (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one

(E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 171378828) has the molecular formula C46H54BF2N11O2 and a molecular weight of 841.82 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 171378828
• Molecular Formula: C46H54BF2N11O2
• Molecular Weight: 841.82 g/mol
• Exact Mass: 841.45
• IUPAC Name: (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one
• SMILES: Cc1cc(C)n2c1C=C1C=CC(CCCNCCN3CCN(C/C=C/C(=O)N4CCC[C@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C46H54BF2N11O2/c1-33-29-34(2)58-41(33)30-37-17-16-36(59(37)47(58,48)49)9-6-20-51-21-24-56-27-25-55(26-28-56)22-8-13-42(61)57-23-7-10-38(31-57)60-46-43(45(50)52-32-53-46)44(54-60)35-14-18-40(19-15-35)62-39-11-4-3-5-12-39/h3-5,8,11-19,29-30,32,38,51H,6-7,9-10,20-28,31H2,1-2H3,(H2,50,52,53)/b13-8+/t38-/m0/s1
• InChIKey: AZZPESAVVVIZRM-KFCVKQBNSA-N
• XLogP: 6.29
• TPSA: 125.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.82
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one (CID 171378828) is (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one is Cc1cc(C)n2c1C=C1C=CC(CCCNCCN3CCN(C/C=C/C(=O)N4CCC[C@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F.

What is the InChIKey of (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one?

The InChIKey is AZZPESAVVVIZRM-KFCVKQBNSA-N. The full InChI is InChI=1S/C46H54BF2N11O2/c1-33-29-34(2)58-41(33)30-37-17-16-36(59(37)47(58,48)49)9-6-20-51-21-24-56-27-25-55(26-28-56)22-8-13-42(61)57-23-7-10-38(31-57)60-46-43(45(50)52-32-53-46)44(54-60)35-14-18-40(19-15-35)62-39-11-4-3-5-12-39/h3-5,8,11-19,29-30,32,38,51H,6-7,9-10,20-28,31H2,1-2H3,(H2,50,52,53)/b13-8+/t38-/m0/s1.

What are the key properties of (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one?

(E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 841.82 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-[2-[3-(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)propylamino]ethyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 171378828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).