N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide

C24H23N7O4S — CID 118063352

IUPACN-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(O)cc(-c2nn(CCN(c3ccccc3)S(=O)(=O)C=C)c3ncnc(N)c23)c1
InChIInChI=1S/C24H23N7O4S/c1-3-20(33)28-17-12-16(13-19(32)14-17)22-21-23(25)26-15-27-24(21)30(29-22)10-11-31(36(34,35)4-2)18-8-6-5-7-9-18/h3-9,12-15,32H,1-2,10-11H2,(H,28,33)(H2,25,26,27)
InChIKeyVMLNCDUSIZSOIB-UHFFFAOYSA-N
MW505.56 g/mol
LogP2.89
Rot. Bonds9

About N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide

N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide (PubChem CID 118063352) has the molecular formula C24H23N7O4S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide
PubChem CID118063352
Molecular FormulaC24H23N7O4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC NameN-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(O)cc(-c2nn(CCN(c3ccccc3)S(=O)(=O)C=C)c3ncnc(N)c23)c1
InChIInChI=1S/C24H23N7O4S/c1-3-20(33)28-17-12-16(13-19(32)14-17)22-21-23(25)26-15-27-24(21)30(29-22)10-11-31(36(34,35)4-2)18-8-6-5-7-9-18/h3-9,12-15,32H,1-2,10-11H2,(H,28,33)(H2,25,26,27)
InChIKeyVMLNCDUSIZSOIB-UHFFFAOYSA-N
XLogP2.89
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-amino-3-[3-hydroxy-4-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063488
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063629
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544
N-[2-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063597
N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide
CID 118025615
N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 137091388
3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515201
N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 123508117
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740879
N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
CID 155568028
N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740852

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide (CID 118063352) is N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(O)cc(-c2nn(CCN(c3ccccc3)S(=O)(=O)C=C)c3ncnc(N)c23)c1.
What is the InChIKey of N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide?
The InChIKey is VMLNCDUSIZSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4S/c1-3-20(33)28-17-12-16(13-19(32)14-17)22-21-23(25)26-15-27-24(21)30(29-22)10-11-31(36(34,35)4-2)18-8-6-5-7-9-18/h3-9,12-15,32H,1-2,10-11H2,(H,28,33)(H2,25,26,27).
What are the key properties of N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide?
N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide has a molecular weight of 505.56 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide is sourced from PubChem (CID 118063352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).