4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol

C16H14FN5O — CID 164863272

IUPAC4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol
SMILESNc1nccc(-c2cc(Nc3ccc(N)c(F)c3)ccc2O)n1
InChIInChI=1S/C16H14FN5O/c17-12-8-10(1-3-13(12)18)21-9-2-4-15(23)11(7-9)14-5-6-20-16(19)22-14/h1-8,21,23H,18H2,(H2,19,20,22)
InChIKeyMRQKOTDIBJFRHR-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.90
Rot. Bonds3

About 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol

4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol (PubChem CID 164863272) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol.

Molecular Properties

Compound Name4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol
PubChem CID164863272
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol
SMILESNc1nccc(-c2cc(Nc3ccc(N)c(F)c3)ccc2O)n1
InChIInChI=1S/C16H14FN5O/c17-12-8-10(1-3-13(12)18)21-9-2-4-15(23)11(7-9)14-5-6-20-16(19)22-14/h1-8,21,23H,18H2,(H2,19,20,22)
InChIKeyMRQKOTDIBJFRHR-UHFFFAOYSA-N
XLogP2.90
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol 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 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol?
The IUPAC name of 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol (CID 164863272) is 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol.
What is the SMILES notation for 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol?
The canonical SMILES for 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol is Nc1nccc(-c2cc(Nc3ccc(N)c(F)c3)ccc2O)n1.
What is the InChIKey of 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol?
The InChIKey is MRQKOTDIBJFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O/c17-12-8-10(1-3-13(12)18)21-9-2-4-15(23)11(7-9)14-5-6-20-16(19)22-14/h1-8,21,23H,18H2,(H2,19,20,22).
What are the key properties of 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol?
4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol has a molecular weight of 311.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol is sourced from PubChem (CID 164863272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).