9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

C19H14BrF2N5O — CID 138700780

IUPAC9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cc(Br)ccc3F)c2n1
InChIInChI=1S/C19H14BrF2N5O/c1-10-16-18(26-19(24-10)28-2)27(9-12-5-13(20)3-4-15(12)22)17(25-16)11-6-14(21)8-23-7-11/h3-8H,9H2,1-2H3
InChIKeyCWJNNCHDJRAQSL-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.29
Rot. Bonds4

About 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138700780) has the molecular formula C19H14BrF2N5O and a molecular weight of 446.26 g/mol. Its IUPAC name is 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138700780
Molecular FormulaC19H14BrF2N5O
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cc(Br)ccc3F)c2n1
InChIInChI=1S/C19H14BrF2N5O/c1-10-16-18(26-19(24-10)28-2)27(9-12-5-13(20)3-4-15(12)22)17(25-16)11-6-14(21)8-23-7-11/h3-8H,9H2,1-2H3
InChIKeyCWJNNCHDJRAQSL-UHFFFAOYSA-N
XLogP4.29
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138700780) is 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cc(Br)ccc3F)c2n1.
What is the InChIKey of 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is CWJNNCHDJRAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N5O/c1-10-16-18(26-19(24-10)28-2)27(9-12-5-13(20)3-4-15(12)22)17(25-16)11-6-14(21)8-23-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 446.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-bromo-2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138700780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).