methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine

C13H15F3N8O3S — CID 87483430

IUPACmethanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nccc(-n2cnc3c(NC)nc(C(F)(F)F)nc32)n1.CS(=O)(=O)O
InChIInChI=1S/C12H11F3N8.CH4O3S/c1-16-8-7-9(22-10(21-8)12(13,14)15)23(5-19-7)6-3-4-18-11(17-2)20-6;1-5(2,3)4/h3-5H,1-2H3,(H,16,21,22)(H,17,18,20);1H3,(H,2,3,4)
InChIKeyPVORBCRFVDJVPS-UHFFFAOYSA-N
MW420.38 g/mol
LogP1.21
Rot. Bonds3

About methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine

methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 87483430) has the molecular formula C13H15F3N8O3S and a molecular weight of 420.38 g/mol. Its IUPAC name is methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Namemethanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
PubChem CID87483430
Molecular FormulaC13H15F3N8O3S
Molecular Weight420.38 g/mol
Exact Mass420.09
IUPAC Namemethanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nccc(-n2cnc3c(NC)nc(C(F)(F)F)nc32)n1.CS(=O)(=O)O
InChIInChI=1S/C12H11F3N8.CH4O3S/c1-16-8-7-9(22-10(21-8)12(13,14)15)23(5-19-7)6-3-4-18-11(17-2)20-6;1-5(2,3)4/h3-5H,1-2H3,(H,16,21,22)(H,17,18,20);1H3,(H,2,3,4)
InChIKeyPVORBCRFVDJVPS-UHFFFAOYSA-N
XLogP1.21
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine (CID 87483430) is methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine is CNc1nccc(-n2cnc3c(NC)nc(C(F)(F)F)nc32)n1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is PVORBCRFVDJVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N8.CH4O3S/c1-16-8-7-9(22-10(21-8)12(13,14)15)23(5-19-7)6-3-4-18-11(17-2)20-6;1-5(2,3)4/h3-5H,1-2H3,(H,16,21,22)(H,17,18,20);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine?
methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 420.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 87483430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).