2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol

C15H16ClN5O — CID 3824334

IUPAC2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5O/c1-2-11(8-22)20-14-13-7-19-21(15(13)18-9-17-14)12-5-3-10(16)4-6-12/h3-7,9,11,22H,2,8H2,1H3,(H,17,18,20)
InChIKeyWFGJPSRVWGNXNX-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.65
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol

2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 3824334) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID3824334
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN5O/c1-2-11(8-22)20-14-13-7-19-21(15(13)18-9-17-14)12-5-3-10(16)4-6-12/h3-7,9,11,22H,2,8H2,1H3,(H,17,18,20)
InChIKeyWFGJPSRVWGNXNX-UHFFFAOYSA-N
XLogP2.65
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol (CID 3824334) is 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol is CCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is WFGJPSRVWGNXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-2-11(8-22)20-14-13-7-19-21(15(13)18-9-17-14)12-5-3-10(16)4-6-12/h3-7,9,11,22H,2,8H2,1H3,(H,17,18,20).
What are the key properties of 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 317.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 3824334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).