N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine

C14H12F3N7S — CID 68525370

IUPACN-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine
SMILESCSc1ccnc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1
InChIInChI=1S/C14H12F3N7S/c1-25-8-4-5-18-13(21-8)24-6-19-9-10(20-7-2-3-7)22-12(14(15,16)17)23-11(9)24/h4-7H,2-3H2,1H3,(H,20,22,23)
InChIKeyGBHWHBSIVGNYQG-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.92
Rot. Bonds4

About N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 68525370) has the molecular formula C14H12F3N7S and a molecular weight of 367.36 g/mol. Its IUPAC name is N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine
PubChem CID68525370
Molecular FormulaC14H12F3N7S
Molecular Weight367.36 g/mol
Exact Mass367.08
IUPAC NameN-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine
SMILESCSc1ccnc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1
InChIInChI=1S/C14H12F3N7S/c1-25-8-4-5-18-13(21-8)24-6-19-9-10(20-7-2-3-7)22-12(14(15,16)17)23-11(9)24/h4-7H,2-3H2,1H3,(H,20,22,23)
InChIKeyGBHWHBSIVGNYQG-UHFFFAOYSA-N
XLogP2.92
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-Methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
CID 46903612
6-pyrimidin-2-ylsulfanyl-9H-purine
CID 514788
N-cyclopropyl-9-[2-(ethylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
CID 9975994
N-cyclopropyl-9-(2-methylsulfonylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 9978245
N-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 9997392
9-[2-(ethylamino)pyrimidin-4-yl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10042739
N-cyclopropyl-9-[2-(dimethylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
CID 10044293
9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine
CID 10088834
N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 10247353
N-cyclopropyl-9-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
CID 10248928
N-cyclopropyl-9-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 10359568
N-methyl-9-(2-methylsulfonylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 10361970

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine (CID 68525370) is N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine is CSc1ccnc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1.
What is the InChIKey of N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is GBHWHBSIVGNYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7S/c1-25-8-4-5-18-13(21-8)24-6-19-9-10(20-7-2-3-7)22-12(14(15,16)17)23-11(9)24/h4-7H,2-3H2,1H3,(H,20,22,23).
What are the key properties of N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 367.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(4-methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 68525370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).