1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine

C19H15BrN6 — CID 5335183

IUPAC1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESBrc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H15BrN6/c20-16-8-6-14(7-9-16)10-23-25-18-17-11-24-26(19(17)22-13-21-18)12-15-4-2-1-3-5-15/h1-11,13H,12H2,(H,21,22,25)/b23-10+
InChIKeyKDYHZNKSGGEUMH-AUEPDCJTSA-N
MW407.28 g/mol
LogP4.08
Rot. Bonds5

About 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine

1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 5335183) has the molecular formula C19H15BrN6 and a molecular weight of 407.28 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID5335183
Molecular FormulaC19H15BrN6
Molecular Weight407.28 g/mol
Exact Mass406.05
IUPAC Name1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESBrc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H15BrN6/c20-16-8-6-14(7-9-16)10-23-25-18-17-11-24-26(19(17)22-13-21-18)12-15-4-2-1-3-5-15/h1-11,13H,12H2,(H,21,22,25)/b23-10+
InChIKeyKDYHZNKSGGEUMH-AUEPDCJTSA-N
XLogP4.08
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
Benzyl-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
CID 219778
6-chloro-1-methyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 227530
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23586143
3-(3-Bromobenzyl)-1-Tert-Butyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 24865027
6-Bromo-2-(4-bromophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
CID 1117930
N-[(1R)-1-phenylethyl]-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 76322048
AhR agonist 2
CID 163196386
3,6-Diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4451672
n-Benzyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221091
1,6-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 243292

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (CID 5335183) is 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is Brc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KDYHZNKSGGEUMH-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H15BrN6/c20-16-8-6-14(7-9-16)10-23-25-18-17-11-24-26(19(17)22-13-21-18)12-15-4-2-1-3-5-15/h1-11,13H,12H2,(H,21,22,25)/b23-10+.
What are the key properties of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 407.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 5335183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).