3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid

C32H33N7O6S — CID 175968247

IUPAC3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid
SMILESCCS(=O)(=O)O.C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C30H27N7O3.C2H6O3S/c1-17(37-29-25(28(31)33-16-34-29)26(35-37)20-12-21(38)14-32-13-20)27-24(19-8-6-7-18(11-19)15-36(2)3)22-9-4-5-10-23(22)30(39)40-27;1-2-6(3,4)5/h4-14,16-17,38H,15H2,1-3H3,(H2,31,33,34);2H2,1H3,(H,3,4,5)/t17-;/m0./s1
InChIKeyQUVKJFYLKOYLKI-LMOVPXPDSA-N
MW643.73 g/mol
LogP4.51
Rot. Bonds7

About 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid

3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid (PubChem CID 175968247) has the molecular formula C32H33N7O6S and a molecular weight of 643.73 g/mol. Its IUPAC name is 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid.

Molecular Properties

Compound Name3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid
PubChem CID175968247
Molecular FormulaC32H33N7O6S
Molecular Weight643.73 g/mol
Exact Mass643.22
IUPAC Name3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid
SMILESCCS(=O)(=O)O.C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C30H27N7O3.C2H6O3S/c1-17(37-29-25(28(31)33-16-34-29)26(35-37)20-12-21(38)14-32-13-20)27-24(19-8-6-7-18(11-19)15-36(2)3)22-9-4-5-10-23(22)30(39)40-27;1-2-6(3,4)5/h4-14,16-17,38H,15H2,1-3H3,(H2,31,33,34);2H2,1H3,(H,3,4,5)/t17-;/m0./s1
InChIKeyQUVKJFYLKOYLKI-LMOVPXPDSA-N
XLogP4.51
TPSA190.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid?
The IUPAC name of 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid (CID 175968247) is 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid.
What is the SMILES notation for 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid?
The canonical SMILES for 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid is CCS(=O)(=O)O.C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid?
The InChIKey is QUVKJFYLKOYLKI-LMOVPXPDSA-N. The full InChI is InChI=1S/C30H27N7O3.C2H6O3S/c1-17(37-29-25(28(31)33-16-34-29)26(35-37)20-12-21(38)14-32-13-20)27-24(19-8-6-7-18(11-19)15-36(2)3)22-9-4-5-10-23(22)30(39)40-27;1-2-6(3,4)5/h4-14,16-17,38H,15H2,1-3H3,(H2,31,33,34);2H2,1H3,(H,3,4,5)/t17-;/m0./s1.
What are the key properties of 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid?
3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid has a molecular weight of 643.73 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid is sourced from PubChem (CID 175968247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).