[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone

C25H25N7O — CID 108741431

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)c2)n1
InChIInChI=1S/C25H25N7O/c1-17-14-18(2)28-25(27-17)29-20-7-5-6-19(15-20)24(33)32-12-10-31(11-13-32)23-16-26-21-8-3-4-9-22(21)30-23/h3-9,14-16H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyGSCZWMYZGKOQFP-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.74
Rot. Bonds4

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone (PubChem CID 108741431) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
PubChem CID108741431
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)c2)n1
InChIInChI=1S/C25H25N7O/c1-17-14-18(2)28-25(27-17)29-20-7-5-6-19(15-20)24(33)32-12-10-31(11-13-32)23-16-26-21-8-3-4-9-22(21)30-23/h3-9,14-16H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyGSCZWMYZGKOQFP-UHFFFAOYSA-N
XLogP3.74
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(3,4-dimethylphenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741382
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
(4-propan-2-ylphenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 36724322
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
1-[3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112914246
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741361
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
(2-chloro-6-fluorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741394
(2,5-dichlorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741335

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone (CID 108741431) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone is Cc1cc(C)nc(Nc2cccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)c2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GSCZWMYZGKOQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-17-14-18(2)28-25(27-17)29-20-7-5-6-19(15-20)24(33)32-12-10-31(11-13-32)23-16-26-21-8-3-4-9-22(21)30-23/h3-9,14-16H,10-13H2,1-2H3,(H,27,28,29).
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone has a molecular weight of 439.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 108741431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).