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

C23H20Cl2N6O2 — CID 118063361

IUPACN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N6O2/c1-2-19(33)30(12-14-3-6-16(24)7-4-14)9-10-31-23-20(22(26)27-13-28-23)21(29-31)15-5-8-17(25)18(32)11-15/h2-8,11,13,32H,1,9-10,12H2,(H2,26,27,28)
InChIKeyBCADEYKIPWPKQX-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.30
Rot. Bonds7

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

N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide (PubChem CID 118063361) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
PubChem CID118063361
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC NameN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N6O2/c1-2-19(33)30(12-14-3-6-16(24)7-4-14)9-10-31-23-20(22(26)27-13-28-23)21(29-31)15-5-8-17(25)18(32)11-15/h2-8,11,13,32H,1,9-10,12H2,(H2,26,27,28)
InChIKeyBCADEYKIPWPKQX-UHFFFAOYSA-N
XLogP4.30
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[3-[4-Amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 164612893
3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol
CID 118025462
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

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]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The IUPAC name of 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) is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-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]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide is C=CC(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
The InChIKey is BCADEYKIPWPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c1-2-19(33)30(12-14-3-6-16(24)7-4-14)9-10-31-23-20(22(26)27-13-28-23)21(29-31)15-5-8-17(25)18(32)11-15/h2-8,11,13,32H,1,9-10,12H2,(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]-N-[(4-chlorophenyl)methyl]prop-2-enamide?
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 483.36 g/mol, XLogP of 4.30, 7 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]-N-[(4-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 118063361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).