3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

C22H22IN7O3 — CID 167178628

About 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 167178628) has the molecular formula C22H22IN7O3 and a molecular weight of 559.37 g/mol. Its IUPAC name is 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
• PubChem CID: 167178628
• Molecular Formula: C22H22IN7O3
• Molecular Weight: 559.37 g/mol
• Exact Mass: 559.08
• IUPAC Name: 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
• SMILES: Nc1ncc(-c2ccc3c(c2)OCCN3I)nc1C(=O)Nc1cnccc1N1CCOCC1
• InChI: InChI=1S/C22H22IN7O3/c23-30-7-10-33-19-11-14(1-2-18(19)30)15-13-26-21(24)20(27-15)22(31)28-16-12-25-4-3-17(16)29-5-8-32-9-6-29/h1-4,11-13H,5-10H2,(H2,24,26)(H,28,31)
• InChIKey: QGJZAUMYHKJGPW-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.37
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (CID 167178628) is 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is Nc1ncc(-c2ccc3c(c2)OCCN3I)nc1C(=O)Nc1cnccc1N1CCOCC1.

What is the InChIKey of 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

The InChIKey is QGJZAUMYHKJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN7O3/c23-30-7-10-33-19-11-14(1-2-18(19)30)15-13-26-21(24)20(27-15)22(31)28-16-12-25-4-3-17(16)29-5-8-32-9-6-29/h1-4,11-13H,5-10H2,(H2,24,26)(H,28,31).

What are the key properties of 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 559.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).