2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one

C13H15F3N6O2 — CID 154020399

IUPAC2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one
SMILESCc1ncc2c(n1)[nH]c(=O)n2C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H15F3N6O2/c1-8-17-6-9-10(18-8)19-11(23)22(9)12(24)21-4-2-20(3-5-21)7-13(14,15)16/h6H,2-5,7H2,1H3,(H,17,18,19,23)
InChIKeyHHHBUCLKXSKVIS-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.58
Rot. Bonds1

About 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one

2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one (PubChem CID 154020399) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one.

Molecular Properties

Compound Name2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one
PubChem CID154020399
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one
SMILESCc1ncc2c(n1)[nH]c(=O)n2C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H15F3N6O2/c1-8-17-6-9-10(18-8)19-11(23)22(9)12(24)21-4-2-20(3-5-21)7-13(14,15)16/h6H,2-5,7H2,1H3,(H,17,18,19,23)
InChIKeyHHHBUCLKXSKVIS-UHFFFAOYSA-N
XLogP0.58
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one?
The IUPAC name of 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one (CID 154020399) is 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one.
What is the SMILES notation for 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one?
The canonical SMILES for 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one is Cc1ncc2c(n1)[nH]c(=O)n2C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one?
The InChIKey is HHHBUCLKXSKVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-8-17-6-9-10(18-8)19-11(23)22(9)12(24)21-4-2-20(3-5-21)7-13(14,15)16/h6H,2-5,7H2,1H3,(H,17,18,19,23).
What are the key properties of 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one?
2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one has a molecular weight of 344.30 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one is sourced from PubChem (CID 154020399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).