4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide

C21H19N7O — CID 25001911

IUPAC4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
SMILESNNC(=O)c1ccc(Nc2ncc3cnn(C4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C21H19N7O/c22-27-20(29)14-5-8-16(9-6-14)25-21-23-11-15-12-24-28(19(15)26-21)18-10-7-13-3-1-2-4-17(13)18/h1-6,8-9,11-12,18H,7,10,22H2,(H,27,29)(H,23,25,26)
InChIKeyFXJKHSWDBHSHQY-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.71
Rot. Bonds4

About 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide

4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide (PubChem CID 25001911) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
PubChem CID25001911
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
SMILESNNC(=O)c1ccc(Nc2ncc3cnn(C4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C21H19N7O/c22-27-20(29)14-5-8-16(9-6-14)25-21-23-11-15-12-24-28(19(15)26-21)18-10-7-13-3-1-2-4-17(13)18/h1-6,8-9,11-12,18H,7,10,22H2,(H,27,29)(H,23,25,26)
InChIKeyFXJKHSWDBHSHQY-UHFFFAOYSA-N
XLogP2.71
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.71
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide?
The IUPAC name of 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide (CID 25001911) is 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide?
The canonical SMILES for 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide is NNC(=O)c1ccc(Nc2ncc3cnn(C4CCc5ccccc54)c3n2)cc1.
What is the InChIKey of 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide?
The InChIKey is FXJKHSWDBHSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-27-20(29)14-5-8-16(9-6-14)25-21-23-11-15-12-24-28(19(15)26-21)18-10-7-13-3-1-2-4-17(13)18/h1-6,8-9,11-12,18H,7,10,22H2,(H,27,29)(H,23,25,26).
What are the key properties of 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide?
4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide has a molecular weight of 385.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide is sourced from PubChem (CID 25001911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).