9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine

C17H16F3N5O — CID 71578828

IUPAC9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)11-4-3-5-12(8-11)24-15-14-16(22-9-21-15)25(10-23-14)13-6-1-2-7-26-13/h3-5,8-10,13H,1-2,6-7H2,(H,21,22,24)
InChIKeyDCLCVUZZONRNID-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.29
Rot. Bonds3

About 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine

9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine (PubChem CID 71578828) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine.

Molecular Properties

Compound Name9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
PubChem CID71578828
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)11-4-3-5-12(8-11)24-15-14-16(22-9-21-15)25(10-23-14)13-6-1-2-7-26-13/h3-5,8-10,13H,1-2,6-7H2,(H,21,22,24)
InChIKeyDCLCVUZZONRNID-UHFFFAOYSA-N
XLogP4.29
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 71578371
2-fluoro-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578226
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
3-[[2-chloro-9-(oxolan-2-yl)purin-6-yl]amino]phenol
CID 146574627
2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578304
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
2-methoxy-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578227
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905662
N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910278

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine?
The IUPAC name of 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine (CID 71578828) is 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine.
What is the SMILES notation for 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine?
The canonical SMILES for 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine is FC(F)(F)c1cccc(Nc2ncnc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine?
The InChIKey is DCLCVUZZONRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)11-4-3-5-12(8-11)24-15-14-16(22-9-21-15)25(10-23-14)13-6-1-2-7-26-13/h3-5,8-10,13H,1-2,6-7H2,(H,21,22,24).
What are the key properties of 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine?
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine has a molecular weight of 363.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine is sourced from PubChem (CID 71578828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).