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

C15H17F3N8O3S — CID 87483143

IUPACN-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid
SMILESCNc1nccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1.CS(=O)(=O)O
InChIInChI=1S/C14H13F3N8.CH4O3S/c1-18-13-19-5-4-8(22-13)25-6-20-9-10(21-7-2-3-7)23-12(14(15,16)17)24-11(9)25;1-5(2,3)4/h4-7H,2-3H2,1H3,(H,18,19,22)(H,21,23,24);1H3,(H,2,3,4)
InChIKeyWFCNGEDMCYFHKW-UHFFFAOYSA-N
MW446.42 g/mol
LogP1.74
Rot. Bonds4

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

N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid (PubChem CID 87483143) has the molecular formula C15H17F3N8O3S and a molecular weight of 446.42 g/mol. Its IUPAC name is N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid
PubChem CID87483143
Molecular FormulaC15H17F3N8O3S
Molecular Weight446.42 g/mol
Exact Mass446.11
IUPAC NameN-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid
SMILESCNc1nccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1.CS(=O)(=O)O
InChIInChI=1S/C14H13F3N8.CH4O3S/c1-18-13-19-5-4-8(22-13)25-6-20-9-10(21-7-2-3-7)23-12(14(15,16)17)24-11(9)25;1-5(2,3)4/h4-7H,2-3H2,1H3,(H,18,19,22)(H,21,23,24);1H3,(H,2,3,4)
InChIKeyWFCNGEDMCYFHKW-UHFFFAOYSA-N
XLogP1.74
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.74
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 N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid?
The IUPAC name of N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid (CID 87483143) is N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid.
What is the SMILES notation for N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid?
The canonical SMILES for N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid is CNc1nccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1.CS(=O)(=O)O.
What is the InChIKey of N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid?
The InChIKey is WFCNGEDMCYFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N8.CH4O3S/c1-18-13-19-5-4-8(22-13)25-6-20-9-10(21-7-2-3-7)23-12(14(15,16)17)24-11(9)25;1-5(2,3)4/h4-7H,2-3H2,1H3,(H,18,19,22)(H,21,23,24);1H3,(H,2,3,4).
What are the key properties of N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid?
N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid has a molecular weight of 446.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine;methanesulfonic acid is sourced from PubChem (CID 87483143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).