2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine

C12H8ClF2N5 — CID 104787449

IUPAC2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
SMILESCc1ccc(F)c(Nc2nc(Cl)nc3nc[nH]c23)c1F
InChIInChI=1S/C12H8ClF2N5/c1-5-2-3-6(14)8(7(5)15)18-11-9-10(17-4-16-9)19-12(13)20-11/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyUWLRRVOTGQHOQH-UHFFFAOYSA-N
MW295.68 g/mol
LogP3.34
Rot. Bonds2

About 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine

2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine (PubChem CID 104787449) has the molecular formula C12H8ClF2N5 and a molecular weight of 295.68 g/mol. Its IUPAC name is 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
PubChem CID104787449
Molecular FormulaC12H8ClF2N5
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
SMILESCc1ccc(F)c(Nc2nc(Cl)nc3nc[nH]c23)c1F
InChIInChI=1S/C12H8ClF2N5/c1-5-2-3-6(14)8(7(5)15)18-11-9-10(17-4-16-9)19-12(13)20-11/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyUWLRRVOTGQHOQH-UHFFFAOYSA-N
XLogP3.34
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine (CID 104787449) is 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine is Cc1ccc(F)c(Nc2nc(Cl)nc3nc[nH]c23)c1F.
What is the InChIKey of 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine?
The InChIKey is UWLRRVOTGQHOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N5/c1-5-2-3-6(14)8(7(5)15)18-11-9-10(17-4-16-9)19-12(13)20-11/h2-4H,1H3,(H2,16,17,18,19,20).
What are the key properties of 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine?
2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine has a molecular weight of 295.68 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine is sourced from PubChem (CID 104787449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).