N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

C23H24N6O — CID 23400224

IUPACN-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCCCCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C23H24N6O/c1-3-4-12-24-23(30)17-11-10-16(2)20(13-17)28-21-19-14-27-29(22(19)26-15-25-21)18-8-6-5-7-9-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyJLJRXOZNFCRZST-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.40
Rot. Bonds7

About N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400224) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400224
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC NameN-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCCCCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C23H24N6O/c1-3-4-12-24-23(30)17-11-10-16(2)20(13-17)28-21-19-14-27-29(22(19)26-15-25-21)18-8-6-5-7-9-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyJLJRXOZNFCRZST-UHFFFAOYSA-N
XLogP4.40
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400224) is N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is CCCCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is JLJRXOZNFCRZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-3-4-12-24-23(30)17-11-10-16(2)20(13-17)28-21-19-14-27-29(22(19)26-15-25-21)18-8-6-5-7-9-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,24,30)(H,25,26,28).
What are the key properties of N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 400.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).