1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine

C22H23N7O — CID 91454879

IUPAC1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(CN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C22H23N7O/c1-28(2)14-17-9-7-16(8-10-17)12-25-27-21-20-13-26-29(22(20)24-15-23-21)18-5-4-6-19(11-18)30-3/h4-11,13,15H,12,14H2,1-3H3/b27-25+
InChIKeyLKWMJQPCSIFXNT-IMVLJIQESA-N
MW401.47 g/mol
LogP4.17
Rot. Bonds7

About 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine

1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine (PubChem CID 91454879) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine
PubChem CID91454879
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(CN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C22H23N7O/c1-28(2)14-17-9-7-16(8-10-17)12-25-27-21-20-13-26-29(22(20)24-15-23-21)18-5-4-6-19(11-18)30-3/h4-11,13,15H,12,14H2,1-3H3/b27-25+
InChIKeyLKWMJQPCSIFXNT-IMVLJIQESA-N
XLogP4.17
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine (CID 91454879) is 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(CN(C)C)cc4)ncnc32)c1.
What is the InChIKey of 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is LKWMJQPCSIFXNT-IMVLJIQESA-N. The full InChI is InChI=1S/C22H23N7O/c1-28(2)14-17-9-7-16(8-10-17)12-25-27-21-20-13-26-29(22(20)24-15-23-21)18-5-4-6-19(11-18)30-3/h4-11,13,15H,12,14H2,1-3H3/b27-25+.
What are the key properties of 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine?
1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 401.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 91454879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).