5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide

C28H38N8O4 — CID 123844722

About 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide

5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide (PubChem CID 123844722) has the molecular formula C28H38N8O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
• PubChem CID: 123844722
• Molecular Formula: C28H38N8O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
• SMILES: CN(C)CC=CC(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
• InChI: InChI=1S/C28H38N8O4/c1-33(2)12-5-7-24(37)36-13-4-6-22(19-36)34(3)23-18-30-25(26(29)38)27(32-23)31-21-10-8-20(9-11-21)28(39)35-14-16-40-17-15-35/h5,7-11,18,22H,4,6,12-17,19H2,1-3H3,(H2,29,38)(H,31,32)
• InChIKey: JETKONUWSRIYFR-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide (CID 123844722) is 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide is CN(C)CC=CC(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.

What is the InChIKey of 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

The InChIKey is JETKONUWSRIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O4/c1-33(2)12-5-7-24(37)36-13-4-6-22(19-36)34(3)23-18-30-25(26(29)38)27(32-23)31-21-10-8-20(9-11-21)28(39)35-14-16-40-17-15-35/h5,7-11,18,22H,4,6,12-17,19H2,1-3H3,(H2,29,38)(H,31,32).

What are the key properties of 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 123844722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).