[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

C25H22N8O — CID 23004432

IUPAC[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(N3CCN(c4ncccn4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C25H22N8O/c1-17-29-30-24-23(31-12-14-32(15-13-31)25-26-10-5-11-27-25)28-20-9-8-19(16-21(20)33(17)24)22(34)18-6-3-2-4-7-18/h2-11,16H,12-15H2,1H3
InChIKeyBPOFFQBVISBMSI-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.93
Rot. Bonds4

About [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 23004432) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID23004432
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(N3CCN(c4ncccn4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C25H22N8O/c1-17-29-30-24-23(31-12-14-32(15-13-31)25-26-10-5-11-27-25)28-20-9-8-19(16-21(20)33(17)24)22(34)18-6-3-2-4-7-18/h2-11,16H,12-15H2,1H3
InChIKeyBPOFFQBVISBMSI-UHFFFAOYSA-N
XLogP2.93
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 135550931
[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 40642413
[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 40642359
[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 15989785
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1325761
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 140976987
1-methyl-4-[(3R)-3-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline
CID 899502
2-methyl-3-(1-pyridin-2-ylethyl)benzimidazole-5-carboxylic acid
CID 82770584
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 23004432) is [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is Cc1nnc2c(N3CCN(c4ncccn4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12.
What is the InChIKey of [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is BPOFFQBVISBMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-17-29-30-24-23(31-12-14-32(15-13-31)25-26-10-5-11-27-25)28-20-9-8-19(16-21(20)33(17)24)22(34)18-6-3-2-4-7-18/h2-11,16H,12-15H2,1H3.
What are the key properties of [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 450.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 23004432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).