9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine

C12H9ClFN5 — CID 172677263

IUPAC9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
SMILES[15NH2]c1[15n]c[15n]c2c1ncn2Cc1c(F)cccc1Cl
InChIInChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)/i15+1,16+1,17+1
InChIKeyNAPNOSFRRMHNBJ-ZSHVCEJHSA-N
MW280.67 g/mol
LogP2.25
Rot. Bonds2

About 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine

9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine (PubChem CID 172677263) has the molecular formula C12H9ClFN5 and a molecular weight of 280.67 g/mol. Its IUPAC name is 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine.

Molecular Properties

Compound Name9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
PubChem CID172677263
Molecular FormulaC12H9ClFN5
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
SMILES[15NH2]c1[15n]c[15n]c2c1ncn2Cc1c(F)cccc1Cl
InChIInChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)/i15+1,16+1,17+1
InChIKeyNAPNOSFRRMHNBJ-ZSHVCEJHSA-N
XLogP2.25
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine?
The IUPAC name of 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine (CID 172677263) is 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine.
What is the SMILES notation for 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine?
The canonical SMILES for 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine is [15NH2]c1[15n]c[15n]c2c1ncn2Cc1c(F)cccc1Cl.
What is the InChIKey of 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine?
The InChIKey is NAPNOSFRRMHNBJ-ZSHVCEJHSA-N. The full InChI is InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)/i15+1,16+1,17+1.
What are the key properties of 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine?
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine has a molecular weight of 280.67 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine is sourced from PubChem (CID 172677263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).