1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H16F5N5O — CID 121475589

IUPAC1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCn1nc(-c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)c2c(N)ncnc21
InChIInChI=1S/C21H16F5N5O/c1-2-3-6-31-21-15(20(27)28-9-29-21)18(30-31)11-5-4-10(7-12(11)22)32-19-16(25)13(23)8-14(24)17(19)26/h4-5,7-9H,2-3,6H2,1H3,(H2,27,28,29)
InChIKeyBRQKMNDZOHHPJZ-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.36
Rot. Bonds6

About 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 121475589) has the molecular formula C21H16F5N5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID121475589
Molecular FormulaC21H16F5N5O
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Name1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCn1nc(-c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)c2c(N)ncnc21
InChIInChI=1S/C21H16F5N5O/c1-2-3-6-31-21-15(20(27)28-9-29-21)18(30-31)11-5-4-10(7-12(11)22)32-19-16(25)13(23)8-14(24)17(19)26/h4-5,7-9H,2-3,6H2,1H3,(H2,27,28,29)
InChIKeyBRQKMNDZOHHPJZ-UHFFFAOYSA-N
XLogP5.36
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 121475589) is 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCCn1nc(-c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)c2c(N)ncnc21.
What is the InChIKey of 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BRQKMNDZOHHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O/c1-2-3-6-31-21-15(20(27)28-9-29-21)18(30-31)11-5-4-10(7-12(11)22)32-19-16(25)13(23)8-14(24)17(19)26/h4-5,7-9H,2-3,6H2,1H3,(H2,27,28,29).
What are the key properties of 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 449.38 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 121475589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).