2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H23ClN6O2 — CID 126605724

About 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605724) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 126605724
• Molecular Formula: C20H23ClN6O2
• Molecular Weight: 414.90 g/mol
• Exact Mass: 414.16
• IUPAC Name: 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC[C@H](CO)NC(=O)c1c[nH]c2ncc(/C(=N\C)c3ccc(Cl)cc3NC)nc12
• InChI: InChI=1S/C20H23ClN6O2/c1-4-12(10-28)26-20(29)14-8-24-19-18(14)27-16(9-25-19)17(23-3)13-6-5-11(21)7-15(13)22-2/h5-9,12,22,28H,4,10H2,1-3H3,(H,24,25)(H,26,29)/b23-17-/t12-/m1/s1
• InChIKey: VLPXHFGORHGWHF-CFXPEFFESA-N
• XLogP: 2.62
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.90
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605724) is 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC[C@H](CO)NC(=O)c1c[nH]c2ncc(/C(=N\C)c3ccc(Cl)cc3NC)nc12.

What is the InChIKey of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is VLPXHFGORHGWHF-CFXPEFFESA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-4-12(10-28)26-20(29)14-8-24-19-18(14)27-16(9-25-19)17(23-3)13-6-5-11(21)7-15(13)22-2/h5-9,12,22,28H,4,10H2,1-3H3,(H,24,25)(H,26,29)/b23-17-/t12-/m1/s1.

What are the key properties of 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 414.90 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[(2R)-1-hydroxybutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).