9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine

C14H18F3N5 — CID 69280059

IUPAC9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine
SMILESCc1nc(C(F)(F)F)nc2c1nc(N)n2C1CCCCCC1
InChIInChI=1S/C14H18F3N5/c1-8-10-11(21-12(19-8)14(15,16)17)22(13(18)20-10)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H2,18,20)
InChIKeyRNANBIQWKPUTNH-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.63
Rot. Bonds1

About 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine

9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine (PubChem CID 69280059) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine.

Molecular Properties

Compound Name9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine
PubChem CID69280059
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine
SMILESCc1nc(C(F)(F)F)nc2c1nc(N)n2C1CCCCCC1
InChIInChI=1S/C14H18F3N5/c1-8-10-11(21-12(19-8)14(15,16)17)22(13(18)20-10)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H2,18,20)
InChIKeyRNANBIQWKPUTNH-UHFFFAOYSA-N
XLogP3.63
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine?
The IUPAC name of 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine (CID 69280059) is 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine.
What is the SMILES notation for 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine?
The canonical SMILES for 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine is Cc1nc(C(F)(F)F)nc2c1nc(N)n2C1CCCCCC1.
What is the InChIKey of 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine?
The InChIKey is RNANBIQWKPUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c1-8-10-11(21-12(19-8)14(15,16)17)22(13(18)20-10)9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H2,18,20).
What are the key properties of 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine?
9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine has a molecular weight of 313.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine is sourced from PubChem (CID 69280059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).