[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid

C18H25BN4O5 — CID 123771530

IUPAC[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid
SMILESCN(CCNc1cncc(Oc2ccc(B(O)O)cc2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BN4O5/c1-18(2,3)28-17(24)23(4)10-9-21-15-11-20-12-16(22-15)27-14-7-5-13(6-8-14)19(25)26/h5-8,11-12,25-26H,9-10H2,1-4H3,(H,21,22)
InChIKeyDFCFCBFEJYJFJT-UHFFFAOYSA-N
MW388.23 g/mol
LogP1.23
Rot. Bonds7

About [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid

[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid (PubChem CID 123771530) has the molecular formula C18H25BN4O5 and a molecular weight of 388.23 g/mol. Its IUPAC name is [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid
PubChem CID123771530
Molecular FormulaC18H25BN4O5
Molecular Weight388.23 g/mol
Exact Mass388.19
IUPAC Name[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid
SMILESCN(CCNc1cncc(Oc2ccc(B(O)O)cc2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BN4O5/c1-18(2,3)28-17(24)23(4)10-9-21-15-11-20-12-16(22-15)27-14-7-5-13(6-8-14)19(25)26/h5-8,11-12,25-26H,9-10H2,1-4H3,(H,21,22)
InChIKeyDFCFCBFEJYJFJT-UHFFFAOYSA-N
XLogP1.23
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
CID 155897484
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]ethyl]-N-methylcarbamate
CID 104582196
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
CID 74889329
tert-butyl N-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103920808
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid?
The IUPAC name of [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid (CID 123771530) is [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid.
What is the SMILES notation for [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid?
The canonical SMILES for [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid is CN(CCNc1cncc(Oc2ccc(B(O)O)cc2)n1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid?
The InChIKey is DFCFCBFEJYJFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN4O5/c1-18(2,3)28-17(24)23(4)10-9-21-15-11-20-12-16(22-15)27-14-7-5-13(6-8-14)19(25)26/h5-8,11-12,25-26H,9-10H2,1-4H3,(H,21,22).
What are the key properties of [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid?
[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid has a molecular weight of 388.23 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid is sourced from PubChem (CID 123771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).