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

C22H27N7O2S — CID 136597649

IUPAC2-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
SMILESCC[C@@H](Nc1nc2c(nc1Nc1cccc(C(=O)N(C)C)c1O)NCN2)c1ccc(C)s1
InChIInChI=1S/C22H27N7O2S/c1-5-14(16-10-9-12(2)32-16)25-20-21(28-19-18(27-20)23-11-24-19)26-15-8-6-7-13(17(15)30)22(31)29(3)4/h6-10,14,30H,5,11H2,1-4H3,(H2,23,25,27)(H2,24,26,28)/t14-/m1/s1
InChIKeyICFADWXSJZRGCB-CQSZACIVSA-N
MW453.57 g/mol
LogP4.36
Rot. Bonds7

About 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

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 (PubChem CID 136597649) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID136597649
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name2-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
SMILESCC[C@@H](Nc1nc2c(nc1Nc1cccc(C(=O)N(C)C)c1O)NCN2)c1ccc(C)s1
InChIInChI=1S/C22H27N7O2S/c1-5-14(16-10-9-12(2)32-16)25-20-21(28-19-18(27-20)23-11-24-19)26-15-8-6-7-13(17(15)30)22(31)29(3)4/h6-10,14,30H,5,11H2,1-4H3,(H2,23,25,27)(H2,24,26,28)/t14-/m1/s1
InChIKeyICFADWXSJZRGCB-CQSZACIVSA-N
XLogP4.36
TPSA114.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide
CID 135968081
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide
CID 136628032
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
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
3-[[2,5-dioxo-4-[[(1R)-1-thiophen-2-ylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10112467
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
2-hydroxy-N,N-dimethyl-3-[[4-oxo-3-[[(1S)-1-phenylpropyl]amino]spiro[bicyclo[3.1.0]hex-2-ene-6,1'-cyclopropane]-2-yl]amino]benzamide
CID 142180683
3-[[2-ethyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772660
[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
2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
CID 173479430
3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180820
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](Nc1nc2c(nc1Nc1cccc(C(=O)N(C)C)c1O)NCN2)c1ccc(C)s1.
What is the InChIKey of 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?
The InChIKey is ICFADWXSJZRGCB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-5-14(16-10-9-12(2)32-16)25-20-21(28-19-18(27-20)23-11-24-19)26-15-8-6-7-13(17(15)30)22(31)29(3)4/h6-10,14,30H,5,11H2,1-4H3,(H2,23,25,27)(H2,24,26,28)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136597649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).