3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol

C12H10FN5O — CID 163634132

IUPAC3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol
SMILESOc1cccc(F)c1CNc1ncc2[nH]cnc2n1
InChIInChI=1S/C12H10FN5O/c13-8-2-1-3-10(19)7(8)4-14-12-15-5-9-11(18-12)17-6-16-9/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18)
InChIKeyHYQRKVITOHETRF-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.81
Rot. Bonds3

About 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol

3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol (PubChem CID 163634132) has the molecular formula C12H10FN5O and a molecular weight of 259.24 g/mol. Its IUPAC name is 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol
PubChem CID163634132
Molecular FormulaC12H10FN5O
Molecular Weight259.24 g/mol
Exact Mass259.09
IUPAC Name3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol
SMILESOc1cccc(F)c1CNc1ncc2[nH]cnc2n1
InChIInChI=1S/C12H10FN5O/c13-8-2-1-3-10(19)7(8)4-14-12-15-5-9-11(18-12)17-6-16-9/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18)
InChIKeyHYQRKVITOHETRF-UHFFFAOYSA-N
XLogP1.81
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol?
The IUPAC name of 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol (CID 163634132) is 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol.
What is the SMILES notation for 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol?
The canonical SMILES for 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol is Oc1cccc(F)c1CNc1ncc2[nH]cnc2n1.
What is the InChIKey of 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol?
The InChIKey is HYQRKVITOHETRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O/c13-8-2-1-3-10(19)7(8)4-14-12-15-5-9-11(18-12)17-6-16-9/h1-3,5-6,19H,4H2,(H2,14,15,16,17,18).
What are the key properties of 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol?
3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol has a molecular weight of 259.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(7H-purin-2-ylamino)methyl]phenol is sourced from PubChem (CID 163634132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).