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

C36H37N9OS — CID 66731384

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

N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (PubChem CID 66731384) has the molecular formula C36H37N9OS and a molecular weight of 643.82 g/mol. Its IUPAC name is N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.

Molecular Properties

• Compound Name: N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
• PubChem CID: 66731384
• Molecular Formula: C36H37N9OS
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.28
• IUPAC Name: N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
• SMILES: Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NCCCN5CCN(C)CC5)n4)cc3)c3ccccc23)c1
• InChI: InChI=1S/C36H37N9OS/c1-25-23-32(47-24-25)33-28-7-3-4-8-29(28)34(43-42-33)40-26-10-12-27(13-11-26)46-35-30(9-5-15-37-35)31-14-17-39-36(41-31)38-16-6-18-45-21-19-44(2)20-22-45/h3-5,7-15,17,23-24H,6,16,18-22H2,1-2H3,(H,40,43)(H,38,39,41)
• InChIKey: YIJVERFDJZNBBD-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 104.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(4-methylthiophen-2-yl)phthalazin-1-amine?

The IUPAC name of N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (CID 66731384) is N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-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-(4-methylthiophen-2-yl)phthalazin-1-amine?

The canonical SMILES for N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NCCCN5CCN(C)CC5)n4)cc3)c3ccccc23)c1.

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

The InChIKey is YIJVERFDJZNBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N9OS/c1-25-23-32(47-24-25)33-28-7-3-4-8-29(28)34(43-42-33)40-26-10-12-27(13-11-26)46-35-30(9-5-15-37-35)31-14-17-39-36(41-31)38-16-6-18-45-21-19-44(2)20-22-45/h3-5,7-15,17,23-24H,6,16,18-22H2,1-2H3,(H,40,43)(H,38,39,41).

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

N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine has a molecular weight of 643.82 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-(4-methylthiophen-2-yl)phthalazin-1-amine is sourced from PubChem (CID 66731384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).