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

C23H18ClN7O2 — CID 140740886

IUPACN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
SMILES[C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H18ClN7O2/c1-14(26-2)23(33)30(16-6-4-3-5-7-16)10-11-31-22-19(21(25)27-13-28-22)20(29-31)15-8-9-17(24)18(32)12-15/h3-9,12-13,32H,1,10-11H2,(H2,25,27,28)
InChIKeyISHDQDYZJVGJTB-UHFFFAOYSA-N
MW459.90 g/mol
LogP3.90
Rot. Bonds6

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

N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide (PubChem CID 140740886) 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-isocyano-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-isocyano-N-phenylprop-2-enamide
PubChem CID140740886
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-isocyano-N-phenylprop-2-enamide
SMILES[C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H18ClN7O2/c1-14(26-2)23(33)30(16-6-4-3-5-7-16)10-11-31-22-19(21(25)27-13-28-22)20(29-31)15-8-9-17(24)18(32)12-15/h3-9,12-13,32H,1,10-11H2,(H2,25,27,28)
InChIKeyISHDQDYZJVGJTB-UHFFFAOYSA-N
XLogP3.90
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Hydroxy-phenyl)-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327840
5-[7-(8-Acetyl-8-azabicyclo[3.2.1]oct-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-chlorophenol
CID 44225814
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905300
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118025723
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137302575
1-[4-[5-[4-Amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166631111
1-[4-[5-[4-Amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166631370
5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905295
5-(4-amino-1-((piperidin-3-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905299
5-(4-amino-1-((piperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chloropheno
CID 24905303
5-(4-amino-1-((pyrrolidin-2-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905304
5-(4-amino-1-((pyrrolidin-3-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905305

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-isocyano-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-isocyano-N-phenylprop-2-enamide (CID 140740886) is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-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-isocyano-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-isocyano-N-phenylprop-2-enamide is [C-]#[N+]C(=C)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-isocyano-N-phenylprop-2-enamide?
The InChIKey is ISHDQDYZJVGJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2/c1-14(26-2)23(33)30(16-6-4-3-5-7-16)10-11-31-22-19(21(25)27-13-28-22)20(29-31)15-8-9-17(24)18(32)12-15/h3-9,12-13,32H,1,10-11H2,(H2,25,27,28).
What are the key properties of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide has a molecular weight of 459.90 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-isocyano-N-phenylprop-2-enamide is sourced from PubChem (CID 140740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).