2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

About 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89424937) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name	2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID	89424937
Molecular Formula	C21H25FN6O
Molecular Weight	396.47 g/mol
Exact Mass	396.21
IUPAC Name	2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES	CCC(C)(C)NC(=O)c1c[nH]c2ncc(/C(=N\C)c3ccc(F)cc3NC)nc12
InChI	InChI=1S/C21H25FN6O/c1-6-21(2,3)28-20(29)14-10-25-19-18(14)27-16(11-26-19)17(24-5)13-8-7-12(22)9-15(13)23-4/h7-11,23H,6H2,1-5H3,(H,25,26)(H,28,29)/b24-17-
InChIKey	CPVKNLYRDIDGRM-ULJHMMPZSA-N
XLogP	3.52
TPSA	95.06 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89424937) is 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CCC(C)(C)NC(=O)c1c[nH]c2ncc(/C(=N\C)c3ccc(F)cc3NC)nc12.

What is the InChIKey of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is CPVKNLYRDIDGRM-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-6-21(2,3)28-20(29)14-10-25-19-18(14)27-16(11-26-19)17(24-5)13-8-7-12(22)9-15(13)23-4/h7-11,23H,6H2,1-5H3,(H,25,26)(H,28,29)/b24-17-.

What are the key properties of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89424937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).