3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C17H13FN6O — CID 59361784

IUPAC3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc(OCc4ccccn4)c(F)c3)c12
InChIInChI=1S/C17H13FN6O/c18-12-7-10(15-14-16(19)21-9-22-17(14)24-23-15)4-5-13(12)25-8-11-3-1-2-6-20-11/h1-7,9H,8H2,(H3,19,21,22,23,24)
InChIKeyIUXZWJKHHOGEBL-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.72
Rot. Bonds4

About 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59361784) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59361784
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc(OCc4ccccn4)c(F)c3)c12
InChIInChI=1S/C17H13FN6O/c18-12-7-10(15-14-16(19)21-9-22-17(14)24-23-15)4-5-13(12)25-8-11-3-1-2-6-20-11/h1-7,9H,8H2,(H3,19,21,22,23,24)
InChIKeyIUXZWJKHHOGEBL-UHFFFAOYSA-N
XLogP2.72
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 59361784) is 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3ccc(OCc4ccccn4)c(F)c3)c12.
What is the InChIKey of 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IUXZWJKHHOGEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O/c18-12-7-10(15-14-16(19)21-9-22-17(14)24-23-15)4-5-13(12)25-8-11-3-1-2-6-20-11/h1-7,9H,8H2,(H3,19,21,22,23,24).
What are the key properties of 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 336.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59361784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).