4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol

C20H19FN6O2 — CID 90243859

IUPAC4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol
SMILESOCCCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(O)cc3)nc21
InChIInChI=1S/C20H19FN6O2/c21-15-4-1-2-5-16(15)24-20-25-17-12-22-19(23-13-6-8-14(29)9-7-13)26-18(17)27(20)10-3-11-28/h1-2,4-9,12,28-29H,3,10-11H2,(H,24,25)(H,22,23,26)
InChIKeyMNAVBWIWEMBAOD-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.54
Rot. Bonds7

About 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol

4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol (PubChem CID 90243859) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol
PubChem CID90243859
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol
SMILESOCCCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(O)cc3)nc21
InChIInChI=1S/C20H19FN6O2/c21-15-4-1-2-5-16(15)24-20-25-17-12-22-19(23-13-6-8-14(29)9-7-13)26-18(17)27(20)10-3-11-28/h1-2,4-9,12,28-29H,3,10-11H2,(H,24,25)(H,22,23,26)
InChIKeyMNAVBWIWEMBAOD-UHFFFAOYSA-N
XLogP3.54
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol?
The IUPAC name of 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol (CID 90243859) is 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol?
The canonical SMILES for 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol is OCCCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(O)cc3)nc21.
What is the InChIKey of 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol?
The InChIKey is MNAVBWIWEMBAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-15-4-1-2-5-16(15)24-20-25-17-12-22-19(23-13-6-8-14(29)9-7-13)26-18(17)27(20)10-3-11-28/h1-2,4-9,12,28-29H,3,10-11H2,(H,24,25)(H,22,23,26).
What are the key properties of 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol?
4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol has a molecular weight of 394.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol is sourced from PubChem (CID 90243859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).