3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide

C32H41N7O3 — CID 168769150

About 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide (PubChem CID 168769150) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide
• PubChem CID: 168769150
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(OC5CCOCC5)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1
• InChI: InChI=1S/C32H41N7O3/c1-37-17-19-39(20-18-37)26-11-15-38(16-12-26)25-9-7-24(8-10-25)34-31-29(30(33)40)35-28(23-5-3-2-4-6-23)32(36-31)42-27-13-21-41-22-14-27/h2-10,26-27H,11-22H2,1H3,(H2,33,40)(H,34,36)
• InChIKey: GXJTUEWTZJMOEX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide (CID 168769150) is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(OC5CCOCC5)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide?

The InChIKey is GXJTUEWTZJMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-37-17-19-39(20-18-37)26-11-15-38(16-12-26)25-9-7-24(8-10-25)34-31-29(30(33)40)35-28(23-5-3-2-4-6-23)32(36-31)42-27-13-21-41-22-14-27/h2-10,26-27H,11-22H2,1H3,(H2,33,40)(H,34,36).

What are the key properties of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide?

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 168769150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).