7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C19H21FN6O3 — CID 1116249

IUPAC7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O
InChIInChI=1S/C19H21FN6O3/c1-22-17-16(18(28)23(2)19(22)29)26(12-21-17)11-15(27)25-9-7-24(8-10-25)14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyVVSXECXRCGPLHP-UHFFFAOYSA-N
MW400.41 g/mol
LogP-0.08
Rot. Bonds3

About 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1116249) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1116249
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O
InChIInChI=1S/C19H21FN6O3/c1-22-17-16(18(28)23(2)19(22)29)26(12-21-17)11-15(27)25-9-7-24(8-10-25)14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyVVSXECXRCGPLHP-UHFFFAOYSA-N
XLogP-0.08
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 1116249) is 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VVSXECXRCGPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-22-17-16(18(28)23(2)19(22)29)26(12-21-17)11-15(27)25-9-7-24(8-10-25)14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 400.41 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1116249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).