2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine

C13H15ClF3N5O — CID 175035843

IUPAC2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
SMILESFC(F)(F)CCNc1nc(Cl)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C13H15ClF3N5O/c14-12-20-10(18-5-4-13(15,16)17)9-11(21-12)22(7-19-9)8-3-1-2-6-23-8/h7-8H,1-6H2,(H,18,20,21)
InChIKeyGEUXNYWRPJZYDR-UHFFFAOYSA-N
MW349.74 g/mol
LogP3.54
Rot. Bonds4

About 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine

2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine (PubChem CID 175035843) has the molecular formula C13H15ClF3N5O and a molecular weight of 349.74 g/mol. Its IUPAC name is 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
PubChem CID175035843
Molecular FormulaC13H15ClF3N5O
Molecular Weight349.74 g/mol
Exact Mass349.09
IUPAC Name2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
SMILESFC(F)(F)CCNc1nc(Cl)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C13H15ClF3N5O/c14-12-20-10(18-5-4-13(15,16)17)9-11(21-12)22(7-19-9)8-3-1-2-6-23-8/h7-8H,1-6H2,(H,18,20,21)
InChIKeyGEUXNYWRPJZYDR-UHFFFAOYSA-N
XLogP3.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one
CID 175836602
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine
CID 145051987
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-chloro-N-(2-ethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574952
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine
CID 162440908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine?
The IUPAC name of 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine (CID 175035843) is 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine.
What is the SMILES notation for 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine?
The canonical SMILES for 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine is FC(F)(F)CCNc1nc(Cl)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine?
The InChIKey is GEUXNYWRPJZYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N5O/c14-12-20-10(18-5-4-13(15,16)17)9-11(21-12)22(7-19-9)8-3-1-2-6-23-8/h7-8H,1-6H2,(H,18,20,21).
What are the key properties of 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine?
2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine has a molecular weight of 349.74 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine is sourced from PubChem (CID 175035843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).