2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid

C12H14ClF3N6O3 — CID 86605132

IUPAC2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)[nH]c2c(N3CCNCC3)nc(Cl)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN6O.C2HF3O2/c1-16-7-6(13-10(16)18)8(15-9(11)14-7)17-4-2-12-3-5-17;3-2(4,5)1(6)7/h12H,2-5H2,1H3,(H,13,18);(H,6,7)
InChIKeyLXSBDSVZCADTST-UHFFFAOYSA-N
MW382.73 g/mol
LogP0.35
Rot. Bonds1

About 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid

2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 86605132) has the molecular formula C12H14ClF3N6O3 and a molecular weight of 382.73 g/mol. Its IUPAC name is 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
PubChem CID86605132
Molecular FormulaC12H14ClF3N6O3
Molecular Weight382.73 g/mol
Exact Mass382.08
IUPAC Name2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)[nH]c2c(N3CCNCC3)nc(Cl)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN6O.C2HF3O2/c1-16-7-6(13-10(16)18)8(15-9(11)14-7)17-4-2-12-3-5-17;3-2(4,5)1(6)7/h12H,2-5H2,1H3,(H,13,18);(H,6,7)
InChIKeyLXSBDSVZCADTST-UHFFFAOYSA-N
XLogP0.35
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid (CID 86605132) is 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid is Cn1c(=O)[nH]c2c(N3CCNCC3)nc(Cl)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is LXSBDSVZCADTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O.C2HF3O2/c1-16-7-6(13-10(16)18)8(15-9(11)14-7)17-4-2-12-3-5-17;3-2(4,5)1(6)7/h12H,2-5H2,1H3,(H,13,18);(H,6,7).
What are the key properties of 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid?
2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 382.73 g/mol, XLogP of 0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).