N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide

C21H20N8O — CID 90795938

IUPACN-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C21H20N8O/c1-2-4-19(30)27-16-5-3-6-17(11-16)29-21-18(13-26-29)20(23-14-24-21)28-25-12-15-7-9-22-10-8-15/h3,5-11,13-14H,2,4,12H2,1H3,(H,27,30)/b28-25+
InChIKeyVJQVFCXGKQTQLM-AZPGRJICSA-N
MW400.45 g/mol
LogP4.23
Rot. Bonds7

About N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide

N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide (PubChem CID 90795938) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide
PubChem CID90795938
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C21H20N8O/c1-2-4-19(30)27-16-5-3-6-17(11-16)29-21-18(13-26-29)20(23-14-24-21)28-25-12-15-7-9-22-10-8-15/h3,5-11,13-14H,2,4,12H2,1H3,(H,27,30)/b28-25+
InChIKeyVJQVFCXGKQTQLM-AZPGRJICSA-N
XLogP4.23
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
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 N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide?
The IUPAC name of N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide (CID 90795938) is N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)c1.
What is the InChIKey of N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide?
The InChIKey is VJQVFCXGKQTQLM-AZPGRJICSA-N. The full InChI is InChI=1S/C21H20N8O/c1-2-4-19(30)27-16-5-3-6-17(11-16)29-21-18(13-26-29)20(23-14-24-21)28-25-12-15-7-9-22-10-8-15/h3,5-11,13-14H,2,4,12H2,1H3,(H,27,30)/b28-25+.
What are the key properties of N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide?
N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide has a molecular weight of 400.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(pyridin-4-ylmethyldiazenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]butanamide is sourced from PubChem (CID 90795938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).