2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide

C13H16BrN7O — CID 156644177

IUPAC2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide
SMILESNNC(=O)C=C1CCC(n2nc(Br)c3c(N)ncnc32)CC1
InChIInChI=1S/C13H16BrN7O/c14-11-10-12(15)17-6-18-13(10)21(20-11)8-3-1-7(2-4-8)5-9(22)19-16/h5-6,8H,1-4,16H2,(H,19,22)(H2,15,17,18)/b7-5-
InChIKeyCKLABSRFQQVOAG-ALCCZGGFSA-N
MW366.22 g/mol
LogP1.20
Rot. Bonds2

About 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide

2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide (PubChem CID 156644177) has the molecular formula C13H16BrN7O and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide.

Molecular Properties

Compound Name2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide
PubChem CID156644177
Molecular FormulaC13H16BrN7O
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide
SMILESNNC(=O)C=C1CCC(n2nc(Br)c3c(N)ncnc32)CC1
InChIInChI=1S/C13H16BrN7O/c14-11-10-12(15)17-6-18-13(10)21(20-11)8-3-1-7(2-4-8)5-9(22)19-16/h5-6,8H,1-4,16H2,(H,19,22)(H2,15,17,18)/b7-5-
InChIKeyCKLABSRFQQVOAG-ALCCZGGFSA-N
XLogP1.20
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(1-nitrosopiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130331581
3-bromo-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 126509833
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
1-cyclopropyl-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166884920
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611389
ethane;3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611388
1-cyclobutyl-3-ethenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142531520
1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride
CID 160628486
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
(1S,2R,5R)-5-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 72701804

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide?
The IUPAC name of 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide (CID 156644177) is 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide.
What is the SMILES notation for 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide?
The canonical SMILES for 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide is NNC(=O)C=C1CCC(n2nc(Br)c3c(N)ncnc32)CC1.
What is the InChIKey of 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide?
The InChIKey is CKLABSRFQQVOAG-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H16BrN7O/c14-11-10-12(15)17-6-18-13(10)21(20-11)8-3-1-7(2-4-8)5-9(22)19-16/h5-6,8H,1-4,16H2,(H,19,22)(H2,15,17,18)/b7-5-.
What are the key properties of 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide?
2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide has a molecular weight of 366.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexylidene]acetohydrazide is sourced from PubChem (CID 156644177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).