9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine

C15H12F3N5O — CID 141435799

IUPAC9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine
SMILESFc1cc(F)c(Nc2nc3cncnc3n2[C@H]2CCOC2)c(F)c1
InChIInChI=1S/C15H12F3N5O/c16-8-3-10(17)13(11(18)4-8)22-15-21-12-5-19-7-20-14(12)23(15)9-1-2-24-6-9/h3-5,7,9H,1-2,6H2,(H,21,22)/t9-/m0/s1
InChIKeyDOAURTCMJAUFSZ-VIFPVBQESA-N
MW335.29 g/mol
LogP2.95
Rot. Bonds3

About 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine

9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine (PubChem CID 141435799) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine.

Molecular Properties

Compound Name9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine
PubChem CID141435799
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine
SMILESFc1cc(F)c(Nc2nc3cncnc3n2[C@H]2CCOC2)c(F)c1
InChIInChI=1S/C15H12F3N5O/c16-8-3-10(17)13(11(18)4-8)22-15-21-12-5-19-7-20-14(12)23(15)9-1-2-24-6-9/h3-5,7,9H,1-2,6H2,(H,21,22)/t9-/m0/s1
InChIKeyDOAURTCMJAUFSZ-VIFPVBQESA-N
XLogP2.95
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine?
The IUPAC name of 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine (CID 141435799) is 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine.
What is the SMILES notation for 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine?
The canonical SMILES for 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine is Fc1cc(F)c(Nc2nc3cncnc3n2[C@H]2CCOC2)c(F)c1.
What is the InChIKey of 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine?
The InChIKey is DOAURTCMJAUFSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12F3N5O/c16-8-3-10(17)13(11(18)4-8)22-15-21-12-5-19-7-20-14(12)23(15)9-1-2-24-6-9/h3-5,7,9H,1-2,6H2,(H,21,22)/t9-/m0/s1.
What are the key properties of 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine?
9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine has a molecular weight of 335.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine is sourced from PubChem (CID 141435799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).