9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine

C15H14BrClFN5O3 — CID 141225947

IUPAC9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine
SMILESCOc1cc(Cn2cnc3c(F)nc(N)nc32)c(Br)c(OC)c1OCCl
InChIInChI=1S/C15H14BrClFN5O3/c1-24-8-3-7(9(16)12(25-2)11(8)26-5-17)4-23-6-20-10-13(18)21-15(19)22-14(10)23/h3,6H,4-5H2,1-2H3,(H2,19,21,22)
InChIKeyZMCKAKDTVLEKAY-UHFFFAOYSA-N
MW446.66 g/mol
LogP2.95
Rot. Bonds6

About 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine

9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine (PubChem CID 141225947) has the molecular formula C15H14BrClFN5O3 and a molecular weight of 446.66 g/mol. Its IUPAC name is 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine.

Molecular Properties

Compound Name9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine
PubChem CID141225947
Molecular FormulaC15H14BrClFN5O3
Molecular Weight446.66 g/mol
Exact Mass445.00
IUPAC Name9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine
SMILESCOc1cc(Cn2cnc3c(F)nc(N)nc32)c(Br)c(OC)c1OCCl
InChIInChI=1S/C15H14BrClFN5O3/c1-24-8-3-7(9(16)12(25-2)11(8)26-5-17)4-23-6-20-10-13(18)21-15(19)22-14(10)23/h3,6H,4-5H2,1-2H3,(H2,19,21,22)
InChIKeyZMCKAKDTVLEKAY-UHFFFAOYSA-N
XLogP2.95
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine?
The IUPAC name of 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine (CID 141225947) is 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine.
What is the SMILES notation for 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine?
The canonical SMILES for 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine is COc1cc(Cn2cnc3c(F)nc(N)nc32)c(Br)c(OC)c1OCCl.
What is the InChIKey of 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine?
The InChIKey is ZMCKAKDTVLEKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN5O3/c1-24-8-3-7(9(16)12(25-2)11(8)26-5-17)4-23-6-20-10-13(18)21-15(19)22-14(10)23/h3,6H,4-5H2,1-2H3,(H2,19,21,22).
What are the key properties of 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine?
9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine has a molecular weight of 446.66 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine is sourced from PubChem (CID 141225947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).