2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde

C29H23N5O3 — CID 174790599

IUPAC2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde
SMILESCOc1cccc(-c2nn(CC3=C(c4ccccc4)C(C=O)c4ccccc4O3)c3ncnc(N)c23)c1
InChIInChI=1S/C29H23N5O3/c1-36-20-11-7-10-19(14-20)27-26-28(30)31-17-32-29(26)34(33-27)15-24-25(18-8-3-2-4-9-18)22(16-35)21-12-5-6-13-23(21)37-24/h2-14,16-17,22H,15H2,1H3,(H2,30,31,32)
InChIKeyDOTJVDVNOIDJCA-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.87
Rot. Bonds6

About 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde

2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde (PubChem CID 174790599) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde
PubChem CID174790599
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC Name2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde
SMILESCOc1cccc(-c2nn(CC3=C(c4ccccc4)C(C=O)c4ccccc4O3)c3ncnc(N)c23)c1
InChIInChI=1S/C29H23N5O3/c1-36-20-11-7-10-19(14-20)27-26-28(30)31-17-32-29(26)34(33-27)15-24-25(18-8-3-2-4-9-18)22(16-35)21-12-5-6-13-23(21)37-24/h2-14,16-17,22H,15H2,1H3,(H2,30,31,32)
InChIKeyDOTJVDVNOIDJCA-UHFFFAOYSA-N
XLogP4.87
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665852
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-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde
CID 174677987
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-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665803
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
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063629
2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174972709
9-[(6-methoxy-3-phenyl-4H-chromen-2-yl)methyl]purin-6-amine
CID 141402857
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 87141549

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde (CID 174790599) is 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde is COc1cccc(-c2nn(CC3=C(c4ccccc4)C(C=O)c4ccccc4O3)c3ncnc(N)c23)c1.
What is the InChIKey of 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde?
The InChIKey is DOTJVDVNOIDJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c1-36-20-11-7-10-19(14-20)27-26-28(30)31-17-32-29(26)34(33-27)15-24-25(18-8-3-2-4-9-18)22(16-35)21-12-5-6-13-23(21)37-24/h2-14,16-17,22H,15H2,1H3,(H2,30,31,32).
What are the key properties of 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde?
2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde has a molecular weight of 489.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174790599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).