N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine

C13H16F3N5O — CID 133271692

IUPACN-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCN(CC1CCCCO1)c1nc(C(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C13H16F3N5O/c1-21(6-8-4-2-3-5-22-8)11-9-10(18-7-17-9)19-12(20-11)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,18,19,20)
InChIKeyQZJXIUXFEWOJCG-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.38
Rot. Bonds3

About N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine

N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine (PubChem CID 133271692) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine
PubChem CID133271692
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC NameN-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCN(CC1CCCCO1)c1nc(C(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C13H16F3N5O/c1-21(6-8-4-2-3-5-22-8)11-9-10(18-7-17-9)19-12(20-11)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,18,19,20)
InChIKeyQZJXIUXFEWOJCG-UHFFFAOYSA-N
XLogP2.38
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine?
The IUPAC name of N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine (CID 133271692) is N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine.
What is the SMILES notation for N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine?
The canonical SMILES for N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine is CN(CC1CCCCO1)c1nc(C(F)(F)F)nc2nc[nH]c12.
What is the InChIKey of N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine?
The InChIKey is QZJXIUXFEWOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c1-21(6-8-4-2-3-5-22-8)11-9-10(18-7-17-9)19-12(20-11)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,18,19,20).
What are the key properties of N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine?
N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine has a molecular weight of 315.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine is sourced from PubChem (CID 133271692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).