N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide

C16H13F2N5O2 — CID 54583645

IUPACN-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide
SMILESO=C(Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12)C1CCC1
InChIInChI=1S/C16H13F2N5O2/c17-9-4-5-12(11(18)6-9)25-16-19-7-10-13(22-23-14(10)21-16)20-15(24)8-2-1-3-8/h4-8H,1-3H2,(H2,19,20,21,22,23,24)
InChIKeyOSVQYJBSSATJGP-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.16
Rot. Bonds4

About N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide

N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide (PubChem CID 54583645) has the molecular formula C16H13F2N5O2 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide
PubChem CID54583645
Molecular FormulaC16H13F2N5O2
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide
SMILESO=C(Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12)C1CCC1
InChIInChI=1S/C16H13F2N5O2/c17-9-4-5-12(11(18)6-9)25-16-19-7-10-13(22-23-14(10)21-16)20-15(24)8-2-1-3-8/h4-8H,1-3H2,(H2,19,20,21,22,23,24)
InChIKeyOSVQYJBSSATJGP-UHFFFAOYSA-N
XLogP3.16
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide (CID 54583645) is N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide is O=C(Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12)C1CCC1.
What is the InChIKey of N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide?
The InChIKey is OSVQYJBSSATJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O2/c17-9-4-5-12(11(18)6-9)25-16-19-7-10-13(22-23-14(10)21-16)20-15(24)8-2-1-3-8/h4-8H,1-3H2,(H2,19,20,21,22,23,24).
What are the key properties of N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide?
N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide has a molecular weight of 345.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54583645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).