3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

C34H45N9O2 — CID 168769338

About 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 168769338) has the molecular formula C34H45N9O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• PubChem CID: 168769338
• Molecular Formula: C34H45N9O2
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.37
• IUPAC Name: 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• SMILES: Cc1cc(Nc2nc(NC3CCOCC34CC4)c(-c3ccccn3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H45N9O2/c1-23-21-24(6-7-27(23)43-14-8-25(9-15-43)42-18-16-41(2)17-19-42)37-33-30(31(35)44)39-29(26-5-3-4-13-36-26)32(40-33)38-28-10-20-45-22-34(28)11-12-34/h3-7,13,21,25,28H,8-12,14-20,22H2,1-2H3,(H2,35,44)(H2,37,38,40)
• InChIKey: VZBIHFFGQBYNOR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	3.89
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-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (CID 168769338) is 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is Cc1cc(Nc2nc(NC3CCOCC34CC4)c(-c3ccccn3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The InChIKey is VZBIHFFGQBYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O2/c1-23-21-24(6-7-27(23)43-14-8-25(9-15-43)42-18-16-41(2)17-19-42)37-33-30(31(35)44)39-29(26-5-3-4-13-36-26)32(40-33)38-28-10-20-45-22-34(28)11-12-34/h3-7,13,21,25,28H,8-12,14-20,22H2,1-2H3,(H2,35,44)(H2,37,38,40).

What are the key properties of 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 611.80 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).