[4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene

C26H21FN6O2 — CID 91068408

IUPAC[4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1
InChIInChI=1S/C26H21FN6O2/c1-34-23-4-2-3-21(13-23)33-26-24(15-31-33)25(28-17-29-26)32-30-14-18-7-11-22(12-8-18)35-16-19-5-9-20(27)10-6-19/h2-13,15,17H,14,16H2,1H3/b32-30+
InChIKeySWZYLVJFOHGVEW-NHQGMKOOSA-N
MW468.49 g/mol
LogP5.83
Rot. Bonds8

About [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene

[4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene (PubChem CID 91068408) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
PubChem CID91068408
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name[4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1
InChIInChI=1S/C26H21FN6O2/c1-34-23-4-2-3-21(13-23)33-26-24(15-31-33)25(28-17-29-26)32-30-14-18-7-11-22(12-8-18)35-16-19-5-9-20(27)10-6-19/h2-13,15,17H,14,16H2,1H3/b32-30+
InChIKeySWZYLVJFOHGVEW-NHQGMKOOSA-N
XLogP5.83
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dorsomorphin
CID 11524144
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Amg-208
CID 24864821
4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
4-[2-[4-(3-Pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329453
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
Pci 29732
CID 22347110
3-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine
CID 5329452
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The IUPAC name of [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene (CID 91068408) is [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The canonical SMILES for [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1.
What is the InChIKey of [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
The InChIKey is SWZYLVJFOHGVEW-NHQGMKOOSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-34-23-4-2-3-21(13-23)33-26-24(15-31-33)25(28-17-29-26)32-30-14-18-7-11-22(12-8-18)35-16-19-5-9-20(27)10-6-19/h2-13,15,17H,14,16H2,1H3/b32-30+.
What are the key properties of [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene?
[4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene has a molecular weight of 468.49 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methoxy]phenyl]methyl-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazene is sourced from PubChem (CID 91068408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).