3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

C26H31IN8O2 — CID 167178633

About 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 167178633) has the molecular formula C26H31IN8O2 and a molecular weight of 614.49 g/mol. Its IUPAC name is 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
• PubChem CID: 167178633
• Molecular Formula: C26H31IN8O2
• Molecular Weight: 614.49 g/mol
• Exact Mass: 614.16
• IUPAC Name: 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
• SMILES: CN(c1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)C1CCN(I)CC1
• InChI: InChI=1S/C26H31IN8O2/c1-33(20-7-10-35(27)11-8-20)19-4-2-18(3-5-19)21-17-30-25(28)24(31-21)26(36)32-22-16-29-9-6-23(22)34-12-14-37-15-13-34/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,28,30)(H,32,36)
• InChIKey: QUSMJSGKXVEVGX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	3.46
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-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (CID 167178633) is 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is CN(c1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)C1CCN(I)CC1.

What is the InChIKey of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

The InChIKey is QUSMJSGKXVEVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IN8O2/c1-33(20-7-10-35(27)11-8-20)19-4-2-18(3-5-19)21-17-30-25(28)24(31-21)26(36)32-22-16-29-9-6-23(22)34-12-14-37-15-13-34/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,28,30)(H,32,36).

What are the key properties of 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?

3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 614.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167178633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).