3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide

C35H47N9O2 — CID 168769624

About 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide

3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide (PubChem CID 168769624) has the molecular formula C35H47N9O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide
• PubChem CID: 168769624
• Molecular Formula: C35H47N9O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.39
• IUPAC Name: 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide
• SMILES: CCc1cc(Nc2nc(N3CCC34CCOCC4)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H47N9O2/c1-3-25-24-27(4-5-29(25)43-15-8-28(9-16-43)42-20-18-41(2)19-21-42)38-33-31(32(36)45)39-30(26-6-13-37-14-7-26)34(40-33)44-17-10-35(44)11-22-46-23-12-35/h4-7,13-14,24,28H,3,8-12,15-23H2,1-2H3,(H2,36,45)(H,38,40)
• InChIKey: ZQJKNBLYUNFLOT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide (CID 168769624) is 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide is CCc1cc(Nc2nc(N3CCC34CCOCC4)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide?

The InChIKey is ZQJKNBLYUNFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O2/c1-3-25-24-27(4-5-29(25)43-15-8-28(9-16-43)42-20-18-41(2)19-21-42)38-33-31(32(36)45)39-30(26-6-13-37-14-7-26)34(40-33)44-17-10-35(44)11-22-46-23-12-35/h4-7,13-14,24,28H,3,8-12,15-23H2,1-2H3,(H2,36,45)(H,38,40).

What are the key properties of 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide?

3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).