N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine

C15H13BrFN5O — CID 162441026

IUPACN-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
SMILESFc1nc(NCc2cccc(Br)c2)c2ncn(C3CCO3)c2n1
InChIInChI=1S/C15H13BrFN5O/c16-10-3-1-2-9(6-10)7-18-13-12-14(21-15(17)20-13)22(8-19-12)11-4-5-23-11/h1-3,6,8,11H,4-5,7H2,(H,18,20,21)
InChIKeyRLBJGFUULAEPFL-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.26
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine

N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine (PubChem CID 162441026) has the molecular formula C15H13BrFN5O and a molecular weight of 378.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
PubChem CID162441026
Molecular FormulaC15H13BrFN5O
Molecular Weight378.21 g/mol
Exact Mass377.03
IUPAC NameN-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
SMILESFc1nc(NCc2cccc(Br)c2)c2ncn(C3CCO3)c2n1
InChIInChI=1S/C15H13BrFN5O/c16-10-3-1-2-9(6-10)7-18-13-12-14(21-15(17)20-13)22(8-19-12)11-4-5-23-11/h1-3,6,8,11H,4-5,7H2,(H,18,20,21)
InChIKeyRLBJGFUULAEPFL-UHFFFAOYSA-N
XLogP3.26
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine (CID 162441026) is N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine is Fc1nc(NCc2cccc(Br)c2)c2ncn(C3CCO3)c2n1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine?
The InChIKey is RLBJGFUULAEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN5O/c16-10-3-1-2-9(6-10)7-18-13-12-14(21-15(17)20-13)22(8-19-12)11-4-5-23-11/h1-3,6,8,11H,4-5,7H2,(H,18,20,21).
What are the key properties of N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine?
N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine has a molecular weight of 378.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine is sourced from PubChem (CID 162441026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).