6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine

C14H13F2N5O — CID 15953837

IUPAC6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIInChI=1S/C14H13F2N5O/c1-7(2)18-12-9-6-17-14(19-13(9)21-20-12)22-11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyAIMLQKVGYXQMSZ-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.24
Rot. Bonds4

About 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine

6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 15953837) has the molecular formula C14H13F2N5O and a molecular weight of 305.29 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID15953837
Molecular FormulaC14H13F2N5O
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIInChI=1S/C14H13F2N5O/c1-7(2)18-12-9-6-17-14(19-13(9)21-20-12)22-11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyAIMLQKVGYXQMSZ-UHFFFAOYSA-N
XLogP3.24
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 15953837) is 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine is CC(C)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is AIMLQKVGYXQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O/c1-7(2)18-12-9-6-17-14(19-13(9)21-20-12)22-11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 305.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 15953837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).