N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide

C₂₇H₃₄N₈O₂ — CID 171622613

About N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide

N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622613) has the molecular formula C₂₇H₃₄N₈O₂ and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 171622613
• Molecular Formula: C₂₇H₃₄N₈O₂
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
• SMILES: Cc1ccnnc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1
• InChI: InChI=1S/C27H34N8O2/c1-19-7-12-29-32-25(19)31-23-8-11-28-26(36)24(23)27(37)30-20-3-5-21(6-4-20)34-13-9-22(10-14-34)35-17-15-33(2)16-18-35/h3-8,11-12,22H,9-10,13-18H2,1-2H3,(H,30,37)(H2,28,31,32,36)
• InChIKey: MKLYVAKPWCSIPH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (CID 171622613) is N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is Cc1ccnnc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1.

What is the InChIKey of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is MKLYVAKPWCSIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-19-7-12-29-32-25(19)31-23-8-11-28-26(36)24(23)27(37)30-20-3-5-21(6-4-20)34-13-9-22(10-14-34)35-17-15-33(2)16-18-35/h3-8,11-12,22H,9-10,13-18H2,1-2H3,(H,30,37)(H2,28,31,32,36).

What are the key properties of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171622613 — identifiers, structure, computed properties (public domain)

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