2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H31FN6O4S — CID 171349146

IUPAC2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC[18F])CC4)ccc3OCC)nn12
InChIInChI=1S/C23H31FN6O4S/c1-4-6-20-25-16(3)21-23(31)26-22(27-30(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)29-13-11-28(10-9-24)12-14-29/h7-8,15H,4-6,9-14H2,1-3H3,(H,26,27,31)/i24-1
InChIKeyMOFHPJJKCKDKAW-MIGPCILRSA-N
MW505.61 g/mol
LogP2.02
Rot. Bonds9

About 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 171349146) has the molecular formula C23H31FN6O4S and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID171349146
Molecular FormulaC23H31FN6O4S
Molecular Weight505.61 g/mol
Exact Mass505.21
IUPAC Name2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC[18F])CC4)ccc3OCC)nn12
InChIInChI=1S/C23H31FN6O4S/c1-4-6-20-25-16(3)21-23(31)26-22(27-30(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)29-13-11-28(10-9-24)12-14-29/h7-8,15H,4-6,9-14H2,1-3H3,(H,26,27,31)/i24-1
InChIKeyMOFHPJJKCKDKAW-MIGPCILRSA-N
XLogP2.02
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 171349146) is 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC[18F])CC4)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is MOFHPJJKCKDKAW-MIGPCILRSA-N. The full InChI is InChI=1S/C23H31FN6O4S/c1-4-6-20-25-16(3)21-23(31)26-22(27-30(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)29-13-11-28(10-9-24)12-14-29/h7-8,15H,4-6,9-14H2,1-3H3,(H,26,27,31)/i24-1.
What are the key properties of 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 505.61 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[4-(2-(18F)fluoroethyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 171349146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).