N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine

C15H14BrClFN5 — CID 52917490

IUPACN-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3c(F)cccc3Br)nc(Cl)nc21
InChIInChI=1S/C15H14BrClFN5/c1-8(2)23-7-20-12-13(21-15(17)22-14(12)23)19-6-9-10(16)4-3-5-11(9)18/h3-5,7-8H,6H2,1-2H3,(H,19,21,22)
InChIKeySCWYVZUMQXTSTK-UHFFFAOYSA-N
MW398.67 g/mol
LogP4.57
Rot. Bonds4

About N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine

N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine (PubChem CID 52917490) has the molecular formula C15H14BrClFN5 and a molecular weight of 398.67 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
PubChem CID52917490
Molecular FormulaC15H14BrClFN5
Molecular Weight398.67 g/mol
Exact Mass397.01
IUPAC NameN-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3c(F)cccc3Br)nc(Cl)nc21
InChIInChI=1S/C15H14BrClFN5/c1-8(2)23-7-20-12-13(21-15(17)22-14(12)23)19-6-9-10(16)4-3-5-11(9)18/h3-5,7-8H,6H2,1-2H3,(H,19,21,22)
InChIKeySCWYVZUMQXTSTK-UHFFFAOYSA-N
XLogP4.57
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine (CID 52917490) is N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3c(F)cccc3Br)nc(Cl)nc21.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The InChIKey is SCWYVZUMQXTSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN5/c1-8(2)23-7-20-12-13(21-15(17)22-14(12)23)19-6-9-10(16)4-3-5-11(9)18/h3-5,7-8H,6H2,1-2H3,(H,19,21,22).
What are the key properties of N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine has a molecular weight of 398.67 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 52917490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).