3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C21H20FN7O — CID 58515092

IUPAC3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cccnc1N1CCCC1
InChIInChI=1S/C21H20FN7O/c22-15-8-14(9-16(30)10-15)18-17-19(23)25-12-26-21(17)29(27-18)11-13-4-3-5-24-20(13)28-6-1-2-7-28/h3-5,8-10,12,30H,1-2,6-7,11H2,(H2,23,25,26)
InChIKeyBGVOKSCHZPTWLG-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.96
Rot. Bonds4

About 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515092) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515092
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cccnc1N1CCCC1
InChIInChI=1S/C21H20FN7O/c22-15-8-14(9-16(30)10-15)18-17-19(23)25-12-26-21(17)29(27-18)11-13-4-3-5-24-20(13)28-6-1-2-7-28/h3-5,8-10,12,30H,1-2,6-7,11H2,(H2,23,25,26)
InChIKeyBGVOKSCHZPTWLG-UHFFFAOYSA-N
XLogP2.96
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515092) is 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cccnc1N1CCCC1.
What is the InChIKey of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is BGVOKSCHZPTWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-15-8-14(9-16(30)10-15)18-17-19(23)25-12-26-21(17)29(27-18)11-13-4-3-5-24-20(13)28-6-1-2-7-28/h3-5,8-10,12,30H,1-2,6-7,11H2,(H2,23,25,26).
What are the key properties of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 405.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).