3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol

C16H16FN5O — CID 168511404

IUPAC3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
SMILESNc1ncnc2c1c(Cc1cccc(F)c1)nn2C1CC(O)C1
InChIInChI=1S/C16H16FN5O/c17-10-3-1-2-9(4-10)5-13-14-15(18)19-8-20-16(14)22(21-13)11-6-12(23)7-11/h1-4,8,11-12,23H,5-7H2,(H2,18,19,20)
InChIKeyPBGXXRRQNMUTKQ-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.83
Rot. Bonds3

About 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol

3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol (PubChem CID 168511404) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
PubChem CID168511404
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
SMILESNc1ncnc2c1c(Cc1cccc(F)c1)nn2C1CC(O)C1
InChIInChI=1S/C16H16FN5O/c17-10-3-1-2-9(4-10)5-13-14-15(18)19-8-20-16(14)22(21-13)11-6-12(23)7-11/h1-4,8,11-12,23H,5-7H2,(H2,18,19,20)
InChIKeyPBGXXRRQNMUTKQ-UHFFFAOYSA-N
XLogP1.83
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol (CID 168511404) is 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol is Nc1ncnc2c1c(Cc1cccc(F)c1)nn2C1CC(O)C1.
What is the InChIKey of 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
The InChIKey is PBGXXRRQNMUTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c17-10-3-1-2-9(4-10)5-13-14-15(18)19-8-20-16(14)22(21-13)11-6-12(23)7-11/h1-4,8,11-12,23H,5-7H2,(H2,18,19,20).
What are the key properties of 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol has a molecular weight of 313.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 168511404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).