7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C24H32N6O4S — CID 135456038

IUPAC7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C24H32N6O4S/c1-4-34-20-10-9-18(35(32,33)29-13-11-28(3)12-14-29)15-19(20)22-26-24(31)21-16(2)25-23(30(21)27-22)17-7-5-6-8-17/h9-10,15,17H,4-8,11-14H2,1-3H3,(H,26,27,31)
InChIKeyHGDYRQQUYCUFTK-UHFFFAOYSA-N
MW500.63 g/mol
LogP2.39
Rot. Bonds6

About 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135456038) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135456038
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C24H32N6O4S/c1-4-34-20-10-9-18(35(32,33)29-13-11-28(3)12-14-29)15-19(20)22-26-24(31)21-16(2)25-23(30(21)27-22)17-7-5-6-8-17/h9-10,15,17H,4-8,11-14H2,1-3H3,(H,26,27,31)
InChIKeyHGDYRQQUYCUFTK-UHFFFAOYSA-N
XLogP2.39
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135456038) is 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HGDYRQQUYCUFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-4-34-20-10-9-18(35(32,33)29-13-11-28(3)12-14-29)15-19(20)22-26-24(31)21-16(2)25-23(30(21)27-22)17-7-5-6-8-17/h9-10,15,17H,4-8,11-14H2,1-3H3,(H,26,27,31).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 500.63 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135456038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).