7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid

C18H18ClF3N6O4 — CID 22029491

IUPAC7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)[nH]c2nc(N3CCNCC3)n(-c3ccccc3Cl)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17ClN6O2.C2HF3O2/c1-21-14(24)12-13(20-16(21)25)19-15(22-8-6-18-7-9-22)23(12)11-5-3-2-4-10(11)17;3-2(4,5)1(6)7/h2-5,18H,6-9H2,1H3,(H,20,25);(H,6,7)
InChIKeyBTULSKOCYNBCJW-UHFFFAOYSA-N
MW474.83 g/mol
LogP1.11
Rot. Bonds2

About 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid

7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029491) has the molecular formula C18H18ClF3N6O4 and a molecular weight of 474.83 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029491
Molecular FormulaC18H18ClF3N6O4
Molecular Weight474.83 g/mol
Exact Mass474.10
IUPAC Name7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)[nH]c2nc(N3CCNCC3)n(-c3ccccc3Cl)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17ClN6O2.C2HF3O2/c1-21-14(24)12-13(20-16(21)25)19-15(22-8-6-18-7-9-22)23(12)11-5-3-2-4-10(11)17;3-2(4,5)1(6)7/h2-5,18H,6-9H2,1H3,(H,20,25);(H,6,7)
InChIKeyBTULSKOCYNBCJW-UHFFFAOYSA-N
XLogP1.11
TPSA125.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029491) is 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)[nH]c2nc(N3CCNCC3)n(-c3ccccc3Cl)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BTULSKOCYNBCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2.C2HF3O2/c1-21-14(24)12-13(20-16(21)25)19-15(22-8-6-18-7-9-22)23(12)11-5-3-2-4-10(11)17;3-2(4,5)1(6)7/h2-5,18H,6-9H2,1H3,(H,20,25);(H,6,7).
What are the key properties of 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid?
7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 474.83 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).