2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine

C10H6ClF3N6O — CID 167945718

IUPAC2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine
SMILESFC(F)(F)c1nocc1CNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H6ClF3N6O/c11-9-18-7(5-8(19-9)17-3-16-5)15-1-4-2-21-20-6(4)10(12,13)14/h2-3H,1H2,(H2,15,16,17,18,19)
InChIKeySODYQFPEHSMMCB-UHFFFAOYSA-N
MW318.65 g/mol
LogP2.63
Rot. Bonds3

About 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine

2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine (PubChem CID 167945718) has the molecular formula C10H6ClF3N6O and a molecular weight of 318.65 g/mol. Its IUPAC name is 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine
PubChem CID167945718
Molecular FormulaC10H6ClF3N6O
Molecular Weight318.65 g/mol
Exact Mass318.02
IUPAC Name2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine
SMILESFC(F)(F)c1nocc1CNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H6ClF3N6O/c11-9-18-7(5-8(19-9)17-3-16-5)15-1-4-2-21-20-6(4)10(12,13)14/h2-3H,1H2,(H2,15,16,17,18,19)
InChIKeySODYQFPEHSMMCB-UHFFFAOYSA-N
XLogP2.63
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-7H-purin-6-amine
CID 167987617
2-chloro-N-(1,3-oxazol-2-ylmethyl)-7H-purin-6-amine
CID 167800154
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
CID 113442692
2-chloro-N-[[3-(difluoromethyl)-1,2-oxazol-5-yl]methyl]-7H-purin-6-amine
CID 167886145
2-chloro-N-(1,3-oxazol-5-ylmethyl)-7H-purin-6-amine
CID 167981410
2-chloro-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-7H-purin-6-amine
CID 167746406
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine
CID 167815074
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 167815073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine (CID 167945718) is 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine is FC(F)(F)c1nocc1CNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine?
The InChIKey is SODYQFPEHSMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N6O/c11-9-18-7(5-8(19-9)17-3-16-5)15-1-4-2-21-20-6(4)10(12,13)14/h2-3H,1H2,(H2,15,16,17,18,19).
What are the key properties of 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine?
2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine has a molecular weight of 318.65 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 167945718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).