2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol

C17H21N5O — CID 11404154

IUPAC2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
SMILESCCCCNc1ncnc2c1cnn2CC(O)c1ccccc1
InChIInChI=1S/C17H21N5O/c1-2-3-9-18-16-14-10-21-22(17(14)20-12-19-16)11-15(23)13-7-5-4-6-8-13/h4-8,10,12,15,23H,2-3,9,11H2,1H3,(H,18,19,20)
InChIKeyYGPOTVYHOWUFMB-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.77
Rot. Bonds7

About 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol

2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol (PubChem CID 11404154) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
PubChem CID11404154
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
SMILESCCCCNc1ncnc2c1cnn2CC(O)c1ccccc1
InChIInChI=1S/C17H21N5O/c1-2-3-9-18-16-14-10-21-22(17(14)20-12-19-16)11-15(23)13-7-5-4-6-8-13/h4-8,10,12,15,23H,2-3,9,11H2,1H3,(H,18,19,20)
InChIKeyYGPOTVYHOWUFMB-UHFFFAOYSA-N
XLogP2.77
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.77
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 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The IUPAC name of 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol (CID 11404154) is 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol is CCCCNc1ncnc2c1cnn2CC(O)c1ccccc1.
What is the InChIKey of 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The InChIKey is YGPOTVYHOWUFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-3-9-18-16-14-10-21-22(17(14)20-12-19-16)11-15(23)13-7-5-4-6-8-13/h4-8,10,12,15,23H,2-3,9,11H2,1H3,(H,18,19,20).
What are the key properties of 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol has a molecular weight of 311.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol is sourced from PubChem (CID 11404154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).