[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

IUPAC[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
SMILESCc1ccc(S(=O)(=O)Oc2cncc(-c3nn([C@@H](C)c4oc(=O)c5ccccc5c4-c4cccc(CN5CCN(C)CC5)c4)c4ncnc(N)c34)c2)cc1
InChIInChI=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
InChIKeyMFZPWYPHXPCZRO-SANMLTNESA-N
MW742.86 g/mol
LogP5.68
Rot. Bonds9

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 CID155166886
Molecular FormulaC40H38N8O5S
Molecular Weight742.86 g/mol
Exact Mass742.27
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
SMILESCc1ccc(S(=O)(=O)Oc2cncc(-c3nn([C@@H](C)c4oc(=O)c5ccccc5c4-c4cccc(CN5CCN(C)CC5)c4)c4ncnc(N)c34)c2)cc1
InChIInChI=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
InChIKeyMFZPWYPHXPCZRO-SANMLTNESA-N
XLogP5.68
TPSA162.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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).