2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C27H38N6O4S — CID 135707868

IUPAC2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(N5CCCC5)CC4)ccc3OCC)nn12
InChIInChI=1S/C27H38N6O4S/c1-4-9-24-28-22(5-2)25-27(34)29-26(30-33(24)25)21-18-20(10-11-23(21)37-6-3)38(35,36)32-16-12-19(13-17-32)31-14-7-8-15-31/h10-11,18-19H,4-9,12-17H2,1-3H3,(H,29,30,34)
InChIKeyNYYCSCBKDWJKAD-UHFFFAOYSA-N
MW542.71 g/mol
LogP3.25
Rot. Bonds9

About 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135707868) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135707868
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC Name2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(N5CCCC5)CC4)ccc3OCC)nn12
InChIInChI=1S/C27H38N6O4S/c1-4-9-24-28-22(5-2)25-27(34)29-26(30-33(24)25)21-18-20(10-11-23(21)37-6-3)38(35,36)32-16-12-19(13-17-32)31-14-7-8-15-31/h10-11,18-19H,4-9,12-17H2,1-3H3,(H,29,30,34)
InChIKeyNYYCSCBKDWJKAD-UHFFFAOYSA-N
XLogP3.25
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-ethoxy-N-ethyl-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708036
2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856742
2-[2-ethoxy-5-(4-methoxyiminopiperidin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135707862
2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135981254
N-[3-(dimethylamino)propyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 135708051
[1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate
CID 162711255
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide
CID 135708028
4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide
CID 135707889
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769502

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135707868) is 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(N5CCCC5)CC4)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is NYYCSCBKDWJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-4-9-24-28-22(5-2)25-27(34)29-26(30-33(24)25)21-18-20(10-11-23(21)37-6-3)38(35,36)32-16-12-19(13-17-32)31-14-7-8-15-31/h10-11,18-19H,4-9,12-17H2,1-3H3,(H,29,30,34).
What are the key properties of 2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 542.71 g/mol, XLogP of 3.25, 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-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135707868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).