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

C26H22N8O3 — CID 118063488

IUPACN-[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
SMILESC=CC(=O)Nc1ccc(-c2nn(CCN(C(=O)C(=C)C#N)c3ccccc3)c3ncnc(N)c23)cc1O
InChIInChI=1S/C26H22N8O3/c1-3-21(36)31-19-10-9-17(13-20(19)35)23-22-24(28)29-15-30-25(22)34(32-23)12-11-33(26(37)16(2)14-27)18-7-5-4-6-8-18/h3-10,13,15,35H,1-2,11-12H2,(H,31,36)(H2,28,29,30)
InChIKeyKLUWDGYYHMLHQK-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.02
Rot. Bonds8

About 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

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 (PubChem CID 118063488) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118063488
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC NameN-[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
SMILESC=CC(=O)Nc1ccc(-c2nn(CCN(C(=O)C(=C)C#N)c3ccccc3)c3ncnc(N)c23)cc1O
InChIInChI=1S/C26H22N8O3/c1-3-21(36)31-19-10-9-17(13-20(19)35)23-22-24(28)29-15-30-25(22)34(32-23)12-11-33(26(37)16(2)14-27)18-7-5-4-6-8-18/h3-10,13,15,35H,1-2,11-12H2,(H,31,36)(H2,28,29,30)
InChIKeyKLUWDGYYHMLHQK-UHFFFAOYSA-N
XLogP3.02
TPSA163.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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
N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063723
N-[3-[4-amino-1-[2-(N-ethenylsulfonylanilino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]prop-2-enamide
CID 118063352
N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740877
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-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063597
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-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361
phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
CID 165404320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(-c2nn(CCN(C(=O)C(=C)C#N)c3ccccc3)c3ncnc(N)c23)cc1O.
What is the InChIKey of 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?
The InChIKey is KLUWDGYYHMLHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-3-21(36)31-19-10-9-17(13-20(19)35)23-22-24(28)29-15-30-25(22)34(32-23)12-11-33(26(37)16(2)14-27)18-7-5-4-6-8-18/h3-10,13,15,35H,1-2,11-12H2,(H,31,36)(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 494.52 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118063488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).