N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide

C23H18ClN7O2 — CID 118063833

IUPACN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
SMILESC=C(C#N)C(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H18ClN7O2/c1-14(12-25)23(33)30(16-5-3-2-4-6-16)9-10-31-22-19(21(26)27-13-28-22)20(29-31)15-7-8-17(24)18(32)11-15/h2-8,11,13,32H,1,9-10H2,(H2,26,27,28)
InChIKeyWHOVXFOUEDDHKI-UHFFFAOYSA-N
MW459.90 g/mol
LogP3.55
Rot. Bonds6

About N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide

N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 118063833) has the molecular formula C23H18ClN7O2 and a molecular weight of 459.90 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID118063833
Molecular FormulaC23H18ClN7O2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC NameN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
SMILESC=C(C#N)C(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H18ClN7O2/c1-14(12-25)23(33)30(16-5-3-2-4-6-16)9-10-31-22-19(21(26)27-13-28-22)20(29-31)15-7-8-17(24)18(32)11-15/h2-8,11,13,32H,1,9-10H2,(H2,26,27,28)
InChIKeyWHOVXFOUEDDHKI-UHFFFAOYSA-N
XLogP3.55
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[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-(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-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063723
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-(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-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361
5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118063718
5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118063287
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-(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-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
CID 89189075

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of 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) is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)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-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide is C=C(C#N)C(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is WHOVXFOUEDDHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2/c1-14(12-25)23(33)30(16-5-3-2-4-6-16)9-10-31-22-19(21(26)27-13-28-22)20(29-31)15-7-8-17(24)18(32)11-15/h2-8,11,13,32H,1,9-10H2,(H2,26,27,28).
What are the key properties of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 459.90 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 118063833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).