4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide

C23H32N8O — CID 71289202

IUPAC4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide
SMILESCCCCNc1ncc2c(-c3ccc(C(=O)NN)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C23H32N8O/c1-2-3-12-26-23-27-13-19-20(16-6-8-17(9-7-16)22(32)29-25)30-31(21(19)28-23)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24-25H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyFWXMVFLWOBNUHN-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.83
Rot. Bonds8

About 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide

4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide (PubChem CID 71289202) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide.

Molecular Properties

Compound Name4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide
PubChem CID71289202
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC Name4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide
SMILESCCCCNc1ncc2c(-c3ccc(C(=O)NN)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C23H32N8O/c1-2-3-12-26-23-27-13-19-20(16-6-8-17(9-7-16)22(32)29-25)30-31(21(19)28-23)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24-25H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyFWXMVFLWOBNUHN-UHFFFAOYSA-N
XLogP2.83
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide?
The IUPAC name of 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide (CID 71289202) is 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide.
What is the SMILES notation for 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide?
The canonical SMILES for 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide is CCCCNc1ncc2c(-c3ccc(C(=O)NN)cc3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide?
The InChIKey is FWXMVFLWOBNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O/c1-2-3-12-26-23-27-13-19-20(16-6-8-17(9-7-16)22(32)29-25)30-31(21(19)28-23)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24-25H2,1H3,(H,29,32)(H,26,27,28).
What are the key properties of 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide?
4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide has a molecular weight of 436.56 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide is sourced from PubChem (CID 71289202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).