N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C37H37N9O — CID 66731895

About N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66731895) has the molecular formula C37H37N9O and a molecular weight of 623.77 g/mol. Its IUPAC name is N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

• Compound Name: N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
• PubChem CID: 66731895
• Molecular Formula: C37H37N9O
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.31
• IUPAC Name: N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
• SMILES: CN1CCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)CC1
• InChI: InChI=1S/C37H37N9O/c1-45-23-25-46(26-24-45)22-8-20-39-37-40-21-18-33(42-37)32-13-7-19-38-36(32)47-29-16-14-28(15-17-29)41-35-31-12-6-5-11-30(31)34(43-44-35)27-9-3-2-4-10-27/h2-7,9-19,21H,8,20,22-26H2,1H3,(H,41,44)(H,39,40,42)
• InChIKey: LQIXYYYKSDXHQP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 104.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?

The IUPAC name of N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66731895) is N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

What is the SMILES notation for N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?

The canonical SMILES for N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is CN1CCN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)CC1.

What is the InChIKey of N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?

The InChIKey is LQIXYYYKSDXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O/c1-45-23-25-46(26-24-45)22-8-20-39-37-40-21-18-33(42-37)32-13-7-19-38-36(32)47-29-16-14-28(15-17-29)41-35-31-12-6-5-11-30(31)34(43-44-35)27-9-3-2-4-10-27/h2-7,9-19,21H,8,20,22-26H2,1H3,(H,41,44)(H,39,40,42).

What are the key properties of N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?

N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 623.77 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66731895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).