2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde

C23H19N5O2 — CID 174677987

IUPAC2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde
SMILESCC(C1=C(c2ccccc2)C(C=O)c2ccccc2O1)n1ncc2c(N)ncnc21
InChIInChI=1S/C23H19N5O2/c1-14(28-23-17(11-27-28)22(24)25-13-26-23)21-20(15-7-3-2-4-8-15)18(12-29)16-9-5-6-10-19(16)30-21/h2-14,18H,1H3,(H2,24,25,26)
InChIKeyJJXLZJDOKNEUDX-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.76
Rot. Bonds4

About 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde

2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde (PubChem CID 174677987) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde
PubChem CID174677987
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde
SMILESCC(C1=C(c2ccccc2)C(C=O)c2ccccc2O1)n1ncc2c(N)ncnc21
InChIInChI=1S/C23H19N5O2/c1-14(28-23-17(11-27-28)22(24)25-13-26-23)21-20(15-7-3-2-4-8-15)18(12-29)16-9-5-6-10-19(16)30-21/h2-14,18H,1H3,(H2,24,25,26)
InChIKeyJJXLZJDOKNEUDX-UHFFFAOYSA-N
XLogP3.76
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-phenyl-4H-chromen-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 141441309
2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665852
2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678002
2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665788
2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665805
2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665778
2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665851
2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde
CID 174790599
3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one
CID 118131024
1-[(2S)-3,3-dimethylbutan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 66615504
1-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 154123352
2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665803

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde (CID 174677987) is 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde is CC(C1=C(c2ccccc2)C(C=O)c2ccccc2O1)n1ncc2c(N)ncnc21.
What is the InChIKey of 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde?
The InChIKey is JJXLZJDOKNEUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-14(28-23-17(11-27-28)22(24)25-13-26-23)21-20(15-7-3-2-4-8-15)18(12-29)16-9-5-6-10-19(16)30-21/h2-14,18H,1H3,(H2,24,25,26).
What are the key properties of 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde?
2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde has a molecular weight of 397.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174677987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).