[5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate

C₄₀H₃₈N₈O₅S — CID 155166886

About [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate

[5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 155166886) has the molecular formula C₄₀H₃₈N₈O₅S and a molecular weight of 742.86 g/mol. Its IUPAC name is [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate
• PubChem CID: 155166886
• Molecular Formula: C₄₀H₃₈N₈O₅S
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.27
• IUPAC Name: [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2cncc(-c3nn([C@@H](C)c4oc(=O)c5ccccc5c4-c4cccc(CN5CCN(C)CC5)c4)c4ncnc(N)c34)c2)cc1
• InChI: InChI=1S/C40H38N8O5S/c1-25-11-13-31(14-12-25)54(50,51)53-30-20-29(21-42-22-30)36-35-38(41)43-24-44-39(35)48(45-36)26(2)37-34(32-9-4-5-10-33(32)40(49)52-37)28-8-6-7-27(19-28)23-47-17-15-46(3)16-18-47/h4-14,19-22,24,26H,15-18,23H2,1-3H3,(H2,41,43,44)/t26-/m0/s1
• InChIKey: MFZPWYPHXPCZRO-SANMLTNESA-N
• XLogP: 5.68
• TPSA: 162.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate?

The IUPAC name of [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate (CID 155166886) is [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate?

The canonical SMILES for [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cncc(-c3nn([C@@H](C)c4oc(=O)c5ccccc5c4-c4cccc(CN5CCN(C)CC5)c4)c4ncnc(N)c34)c2)cc1.

What is the InChIKey of [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate?

The InChIKey is MFZPWYPHXPCZRO-SANMLTNESA-N. The full InChI is InChI=1S/C40H38N8O5S/c1-25-11-13-31(14-12-25)54(50,51)53-30-20-29(21-42-22-30)36-35-38(41)43-24-44-39(35)48(45-36)26(2)37-34(32-9-4-5-10-33(32)40(49)52-37)28-8-6-7-27(19-28)23-47-17-15-46(3)16-18-47/h4-14,19-22,24,26H,15-18,23H2,1-3H3,(H2,41,43,44)/t26-/m0/s1.

What are the key properties of [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate?

[5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 742.86 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155166886 — identifiers, structure, computed properties (public domain)

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