5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide

C31H40N8O3 — CID 123905748

About 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide

5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide (PubChem CID 123905748) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
• PubChem CID: 123905748
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
• SMILES: CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1Oc1cccc(NC(=O)C=CCN(C)C)c1
• InChI: InChI=1S/C31H40N8O3/c1-21(2)27-31(42-25-9-6-8-23(20-25)33-26(40)10-7-15-37(3)4)36-30(28(35-27)29(32)41)34-22-11-13-24(14-12-22)39-18-16-38(5)17-19-39/h6-14,20-21H,15-19H2,1-5H3,(H2,32,41)(H,33,40)(H,34,36)
• InChIKey: ZWWBPVUAWIGQEL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide?

The IUPAC name of 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide (CID 123905748) is 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide?

The canonical SMILES for 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide is CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1Oc1cccc(NC(=O)C=CCN(C)C)c1.

What is the InChIKey of 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide?

The InChIKey is ZWWBPVUAWIGQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-21(2)27-31(42-25-9-6-8-23(20-25)33-26(40)10-7-15-37(3)4)36-30(28(35-27)29(32)41)34-22-11-13-24(14-12-22)39-18-16-38(5)17-19-39/h6-14,20-21H,15-19H2,1-5H3,(H2,32,41)(H,33,40)(H,34,36).

What are the key properties of 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide?

5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 123905748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).