N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide

C25H37N7O3S — CID 142847597

IUPACN-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide
SMILESCCCCC(C)c1nc(C)c2c(=O)[nH]c(-c3cc(NS(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H37N7O3S/c1-6-8-9-17(3)24-26-18(4)22-25(33)27-23(28-32(22)24)20-16-19(10-11-21(20)35-7-2)29-36(34)31-14-12-30(5)13-15-31/h10-11,16-17,29H,6-9,12-15H2,1-5H3,(H,27,28,33)
InChIKeyAWNCLYIDZBONNC-UHFFFAOYSA-N
MW515.68 g/mol
LogP3.32
Rot. Bonds10

About N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide

N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide (PubChem CID 142847597) has the molecular formula C25H37N7O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide.

Molecular Properties

Compound NameN-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide
PubChem CID142847597
Molecular FormulaC25H37N7O3S
Molecular Weight515.68 g/mol
Exact Mass515.27
IUPAC NameN-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide
SMILESCCCCC(C)c1nc(C)c2c(=O)[nH]c(-c3cc(NS(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H37N7O3S/c1-6-8-9-17(3)24-26-18(4)22-25(33)27-23(28-32(22)24)20-16-19(10-11-21(20)35-7-2)29-36(34)31-14-12-30(5)13-15-31/h10-11,16-17,29H,6-9,12-15H2,1-5H3,(H,27,28,33)
InChIKeyAWNCLYIDZBONNC-UHFFFAOYSA-N
XLogP3.32
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide with MolForge

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Related Compounds

2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135698301
1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea
CID 135698234
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide
CID 135698368
N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
CID 135698350
N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 139916571
4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 135769663
2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769496
4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135738380
2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135552965
ethane;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 143281992
4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 135769648

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide?
The IUPAC name of N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide (CID 142847597) is N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide.
What is the SMILES notation for N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide?
The canonical SMILES for N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide is CCCCC(C)c1nc(C)c2c(=O)[nH]c(-c3cc(NS(=O)N4CCN(C)CC4)ccc3OCC)nn12.
What is the InChIKey of N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide?
The InChIKey is AWNCLYIDZBONNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O3S/c1-6-8-9-17(3)24-26-18(4)22-25(33)27-23(28-32(22)24)20-16-19(10-11-21(20)35-7-2)29-36(34)31-14-12-30(5)13-15-31/h10-11,16-17,29H,6-9,12-15H2,1-5H3,(H,27,28,33).
What are the key properties of N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide?
N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide has a molecular weight of 515.68 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-3-(7-hexan-2-yl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-4-methylpiperazine-1-sulfinamide is sourced from PubChem (CID 142847597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).