2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine

C23H25N7O2 — CID 91574694

IUPAC2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C23H25N7O2/c1-29(2)11-12-32-19-9-7-17(8-10-19)14-26-28-22-21-15-27-30(23(21)25-16-24-22)18-5-4-6-20(13-18)31-3/h4-10,13,15-16H,11-12,14H2,1-3H3/b28-26+
InChIKeySKUPHTXFIQUENB-BYCLXTJYSA-N
MW431.50 g/mol
LogP4.05
Rot. Bonds9

About 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine

2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 91574694) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine
PubChem CID91574694
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C23H25N7O2/c1-29(2)11-12-32-19-9-7-17(8-10-19)14-26-28-22-21-15-27-30(23(21)25-16-24-22)18-5-4-6-20(13-18)31-3/h4-10,13,15-16H,11-12,14H2,1-3H3/b28-26+
InChIKeySKUPHTXFIQUENB-BYCLXTJYSA-N
XLogP4.05
TPSA90.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine (CID 91574694) is 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCCN(C)C)cc4)ncnc32)c1.
What is the InChIKey of 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is SKUPHTXFIQUENB-BYCLXTJYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-29(2)11-12-32-19-9-7-17(8-10-19)14-26-28-22-21-15-27-30(23(21)25-16-24-22)18-5-4-6-20(13-18)31-3/h4-10,13,15-16H,11-12,14H2,1-3H3/b28-26+.
What are the key properties of 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 431.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 91574694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).