7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one

C21H13Cl2N5O4 — CID 54726275

IUPAC7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one
SMILESCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(O)cc(=O)oc4c3)nc(N)c12
InChIInChI=1S/C21H13Cl2N5O4/c1-9-18-19(24)25-21(26-20(18)28(27-9)12-5-10(22)4-11(23)6-12)31-13-2-3-14-15(29)8-17(30)32-16(14)7-13/h2-8,29H,1H3,(H2,24,25,26)
InChIKeyWKLJHJJVDWMYQR-UHFFFAOYSA-N
MW470.27 g/mol
LogP4.62
Rot. Bonds3

About 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one

7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one (PubChem CID 54726275) has the molecular formula C21H13Cl2N5O4 and a molecular weight of 470.27 g/mol. Its IUPAC name is 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one.

Molecular Properties

Compound Name7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one
PubChem CID54726275
Molecular FormulaC21H13Cl2N5O4
Molecular Weight470.27 g/mol
Exact Mass469.03
IUPAC Name7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one
SMILESCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(O)cc(=O)oc4c3)nc(N)c12
InChIInChI=1S/C21H13Cl2N5O4/c1-9-18-19(24)25-21(26-20(18)28(27-9)12-5-10(22)4-11(23)6-12)31-13-2-3-14-15(29)8-17(30)32-16(14)7-13/h2-8,29H,1H3,(H2,24,25,26)
InChIKeyWKLJHJJVDWMYQR-UHFFFAOYSA-N
XLogP4.62
TPSA129.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one?
The IUPAC name of 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one (CID 54726275) is 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one.
What is the SMILES notation for 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one?
The canonical SMILES for 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one is Cc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(O)cc(=O)oc4c3)nc(N)c12.
What is the InChIKey of 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one?
The InChIKey is WKLJHJJVDWMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O4/c1-9-18-19(24)25-21(26-20(18)28(27-9)12-5-10(22)4-11(23)6-12)31-13-2-3-14-15(29)8-17(30)32-16(14)7-13/h2-8,29H,1H3,(H2,24,25,26).
What are the key properties of 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one?
7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one has a molecular weight of 470.27 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-1-(3,5-dichlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]oxy-4-hydroxychromen-2-one is sourced from PubChem (CID 54726275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).