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

C36H49N9O2 — CID 168769375

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

3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide (PubChem CID 168769375) has the molecular formula C36H49N9O2 and a molecular weight of 639.85 g/mol. Its IUPAC name is 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxaspiro[3.5]nonan-2-ylamino)-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-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
• PubChem CID: 168769375
• Molecular Formula: C36H49N9O2
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.40
• IUPAC Name: 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
• SMILES: CCc1cc(Nc2nc(NC3CC4(CCOCC4)C3)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C36H49N9O2/c1-3-25-22-27(4-5-30(25)45-14-8-29(9-15-45)44-18-16-43(2)17-19-44)39-35-32(33(37)46)41-31(26-6-12-38-13-7-26)34(42-35)40-28-23-36(24-28)10-20-47-21-11-36/h4-7,12-13,22,28-29H,3,8-11,14-21,23-24H2,1-2H3,(H2,37,46)(H2,39,40,42)
• InChIKey: WMYKTWQIZIWOSP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
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-oxaspiro[3.5]nonan-2-ylamino)-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-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide (CID 168769375) is 3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxaspiro[3.5]nonan-2-ylamino)-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-oxaspiro[3.5]nonan-2-ylamino)-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-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide is CCc1cc(Nc2nc(NC3CC4(CCOCC4)C3)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-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide?

The InChIKey is WMYKTWQIZIWOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O2/c1-3-25-22-27(4-5-30(25)45-14-8-29(9-15-45)44-18-16-43(2)17-19-44)39-35-32(33(37)46)41-31(26-6-12-38-13-7-26)34(42-35)40-28-23-36(24-28)10-20-47-21-11-36/h4-7,12-13,22,28-29H,3,8-11,14-21,23-24H2,1-2H3,(H2,37,46)(H2,39,40,42).

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

3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide has a molecular weight of 639.85 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 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-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).