[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H28N8O2S — CID 135441328

IUPAC[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC[C@@H](Nc1nc2nsnc2nc1Nc1cccc(C(=O)N2CCN(C)CC2)c1O)c1ccccc1
InChIInChI=1S/C25H28N8O2S/c1-3-18(16-8-5-4-6-9-16)26-21-22(29-24-23(28-21)30-36-31-24)27-19-11-7-10-17(20(19)34)25(35)33-14-12-32(2)13-15-33/h4-11,18,34H,3,12-15H2,1-2H3,(H,26,28,30)(H,27,29,31)/t18-/m1/s1
InChIKeyTWFYAUVBQHTOMD-GOSISDBHSA-N
MW504.62 g/mol
LogP3.88
Rot. Bonds7

About [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135441328) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135441328
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC[C@@H](Nc1nc2nsnc2nc1Nc1cccc(C(=O)N2CCN(C)CC2)c1O)c1ccccc1
InChIInChI=1S/C25H28N8O2S/c1-3-18(16-8-5-4-6-9-16)26-21-22(29-24-23(28-21)30-36-31-24)27-19-11-7-10-17(20(19)34)25(35)33-14-12-32(2)13-15-33/h4-11,18,34H,3,12-15H2,1-2H3,(H,26,28,30)(H,27,29,31)/t18-/m1/s1
InChIKeyTWFYAUVBQHTOMD-GOSISDBHSA-N
XLogP3.88
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[2-hydroxy-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545399
[2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 71218685
3-[2-hydroxy-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 123543816
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808
3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 91302928
3-[2-hydroxy-3-(6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 78032890
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
CID 135493113
1-(4-methylpiperazin-1-yl)-2-(1-phenylpropylamino)ethanone
CID 62304031
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]benzamide
CID 136597649

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 135441328) is [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CC[C@@H](Nc1nc2nsnc2nc1Nc1cccc(C(=O)N2CCN(C)CC2)c1O)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is TWFYAUVBQHTOMD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-3-18(16-8-5-4-6-9-16)26-21-22(29-24-23(28-21)30-36-31-24)27-19-11-7-10-17(20(19)34)25(35)33-14-12-32(2)13-15-33/h4-11,18,34H,3,12-15H2,1-2H3,(H,26,28,30)(H,27,29,31)/t18-/m1/s1.
What are the key properties of [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 504.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135441328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).