tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H25N3O4 — CID 59471888

IUPACtert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#Cc1nc(-c2ccccc2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25N3O4/c1-8-16-18(23-14-17(24-16)15-12-10-9-11-13-15)25(19(26)28-21(2,3)4)20(27)29-22(5,6)7/h1,9-14H,2-7H3
InChIKeyXRCJGNLYXBGQMF-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59471888) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59471888
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#Cc1nc(-c2ccccc2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25N3O4/c1-8-16-18(23-14-17(24-16)15-12-10-9-11-13-15)25(19(26)28-21(2,3)4)20(27)29-22(5,6)7/h1,9-14H,2-7H3
InChIKeyXRCJGNLYXBGQMF-UHFFFAOYSA-N
XLogP4.80
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86662075
3-bromo-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;5-bromopyrazin-2-amine;tert-butyl N-[3-ethynyl-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-propan-2-ylsulfonylphenyl)-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate;3-ethynyl-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;5-(4-propan-2-ylsulfonylphenyl)-3-(2-trimethylsilylethynyl)pyrazin-2-amine
CID 159615526
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]pyrazin-2-yl]-N-[(2,6-dichlorophenyl)methyl]carbamate
CID 154441613
tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate
CID 118978056
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
CID 59627868
tert-butyl carbamate;2-phenylquinoline
CID 175279486
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 86680732
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 153321701
tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67425731
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59471888) is tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C#Cc1nc(-c2ccccc2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XRCJGNLYXBGQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-8-16-18(23-14-17(24-16)15-12-10-9-11-13-15)25(19(26)28-21(2,3)4)20(27)29-22(5,6)7/h1,9-14H,2-7H3.
What are the key properties of tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59471888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).