tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate

C15H21N7O2 — CID 123571226

IUPACtert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILES[H]/N=C/C(/C=N/C)c1cc2nc(N(N)C(=O)OC(C)(C)C)cnc2[nH]1
InChIInChI=1S/C15H21N7O2/c1-15(2,3)24-14(23)22(17)12-8-19-13-11(20-12)5-10(21-13)9(6-16)7-18-4/h5-9,16H,17H2,1-4H3,(H,19,21)/b16-6+,18-7+
InChIKeyZTXHHHMYVZBKMD-OOJUJLKASA-N
MW331.38 g/mol
LogP2.01
Rot. Bonds4

About tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 123571226) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID123571226
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nametert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILES[H]/N=C/C(/C=N/C)c1cc2nc(N(N)C(=O)OC(C)(C)C)cnc2[nH]1
InChIInChI=1S/C15H21N7O2/c1-15(2,3)24-14(23)22(17)12-8-19-13-11(20-12)5-10(21-13)9(6-16)7-18-4/h5-9,16H,17H2,1-4H3,(H,19,21)/b16-6+,18-7+
InChIKeyZTXHHHMYVZBKMD-OOJUJLKASA-N
XLogP2.01
TPSA133.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-amino-N-[5-(6-oxopiperidin-3-yl)pyrazin-2-yl]carbamate
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tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
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tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 123571226) is tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate is [H]/N=C/C(/C=N/C)c1cc2nc(N(N)C(=O)OC(C)(C)C)cnc2[nH]1.
What is the InChIKey of tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is ZTXHHHMYVZBKMD-OOJUJLKASA-N. The full InChI is InChI=1S/C15H21N7O2/c1-15(2,3)24-14(23)22(17)12-8-19-13-11(20-12)5-10(21-13)9(6-16)7-18-4/h5-9,16H,17H2,1-4H3,(H,19,21)/b16-6+,18-7+.
What are the key properties of tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 331.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[6-(1-imino-3-methyliminopropan-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 123571226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).