N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine

C13H14F3N7O2S — CID 69080614

IUPACN-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine
SMILESCNC.CS(=O)(=O)c1ccnc(-n2cnc3cnc(C(F)(F)F)nc32)n1
InChIInChI=1S/C11H7F3N6O2S.C2H7N/c1-23(21,22)7-2-3-15-10(18-7)20-5-17-6-4-16-9(11(12,13)14)19-8(6)20;1-3-2/h2-5H,1H3;3H,1-2H3
InChIKeyDAZGLHPSAHCCCS-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.86
Rot. Bonds2

About N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine

N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine (PubChem CID 69080614) has the molecular formula C13H14F3N7O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine.

Molecular Properties

Compound NameN-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine
PubChem CID69080614
Molecular FormulaC13H14F3N7O2S
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC NameN-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine
SMILESCNC.CS(=O)(=O)c1ccnc(-n2cnc3cnc(C(F)(F)F)nc32)n1
InChIInChI=1S/C11H7F3N6O2S.C2H7N/c1-23(21,22)7-2-3-15-10(18-7)20-5-17-6-4-16-9(11(12,13)14)19-8(6)20;1-3-2/h2-5H,1H3;3H,1-2H3
InChIKeyDAZGLHPSAHCCCS-UHFFFAOYSA-N
XLogP0.86
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine?
The IUPAC name of N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine (CID 69080614) is N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine.
What is the SMILES notation for N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine?
The canonical SMILES for N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine is CNC.CS(=O)(=O)c1ccnc(-n2cnc3cnc(C(F)(F)F)nc32)n1.
What is the InChIKey of N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine?
The InChIKey is DAZGLHPSAHCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N6O2S.C2H7N/c1-23(21,22)7-2-3-15-10(18-7)20-5-17-6-4-16-9(11(12,13)14)19-8(6)20;1-3-2/h2-5H,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine?
N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine has a molecular weight of 389.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;9-(4-methylsulfonylpyrimidin-2-yl)-2-(trifluoromethyl)purine is sourced from PubChem (CID 69080614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).