5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C23H23F2N9O2 — CID 56943866

IUPAC5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C23H23F2N9O2/c1-30-18-20(28-22(26)34-21(18)27-19(29-34)17-3-2-12-36-17)33(23(30)35)11-8-31-6-9-32(10-7-31)16-5-4-14(24)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28)
InChIKeyVRROWBWSLINEDE-UHFFFAOYSA-N
MW495.49 g/mol
LogP1.72
Rot. Bonds5

About 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56943866) has the molecular formula C23H23F2N9O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56943866
Molecular FormulaC23H23F2N9O2
Molecular Weight495.49 g/mol
Exact Mass495.19
IUPAC Name5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C23H23F2N9O2/c1-30-18-20(28-22(26)34-21(18)27-19(29-34)17-3-2-12-36-17)33(23(30)35)11-8-31-6-9-32(10-7-31)16-5-4-14(24)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28)
InChIKeyVRROWBWSLINEDE-UHFFFAOYSA-N
XLogP1.72
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56943866) is 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is VRROWBWSLINEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9O2/c1-30-18-20(28-22(26)34-21(18)27-19(29-34)17-3-2-12-36-17)33(23(30)35)11-8-31-6-9-32(10-7-31)16-5-4-14(24)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28).
What are the key properties of 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 495.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).