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

C24H24FN9O4 — CID 146467244

IUPAC4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
SMILESCn1c(=O)n(CCN2CCN(c3ccc(C(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H24FN9O4/c1-30-18-20(28-23(26)34-21(18)27-19(29-34)17-3-2-12-38-17)33(24(30)37)11-8-31-6-9-32(10-7-31)16-5-4-14(22(35)36)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28)(H,35,36)
InChIKeyJCHKEOJZVMGMNI-UHFFFAOYSA-N
MW521.51 g/mol
LogP1.28
Rot. Bonds6

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

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid (PubChem CID 146467244) has the molecular formula C24H24FN9O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
PubChem CID146467244
Molecular FormulaC24H24FN9O4
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
SMILESCn1c(=O)n(CCN2CCN(c3ccc(C(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H24FN9O4/c1-30-18-20(28-23(26)34-21(18)27-19(29-34)17-3-2-12-38-17)33(24(30)37)11-8-31-6-9-32(10-7-31)16-5-4-14(22(35)36)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28)(H,35,36)
InChIKeyJCHKEOJZVMGMNI-UHFFFAOYSA-N
XLogP1.28
TPSA152.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid (CID 146467244) is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid is Cn1c(=O)n(CCN2CCN(c3ccc(C(=O)O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
The InChIKey is JCHKEOJZVMGMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9O4/c1-30-18-20(28-23(26)34-21(18)27-19(29-34)17-3-2-12-38-17)33(24(30)37)11-8-31-6-9-32(10-7-31)16-5-4-14(22(35)36)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28)(H,35,36).
What are the key properties of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid has a molecular weight of 521.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 146467244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).