(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one

C36H32N6O3 — CID 23299828

About (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 23299828) has the molecular formula C36H32N6O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 23299828
• Molecular Formula: C36H32N6O3
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.25
• IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3C2c2ccc(-c3ccccc3)cc2)c1OC
• InChI: InChI=1S/C36H32N6O3/c1-44-32-20-23(18-28-21-39-36(38)41-35(28)37)19-30(34(32)45-2)31(43)16-17-42-33(29-11-7-6-10-27(29)22-40-42)26-14-12-25(13-15-26)24-8-4-3-5-9-24/h3-17,19-22,33H,18H2,1-2H3,(H4,37,38,39,41)/b17-16+
• InChIKey: RTWPYXCZZACFQG-WUKNDPDISA-N
• XLogP: 6.05
• TPSA: 128.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one (CID 23299828) is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3C2c2ccc(-c3ccccc3)cc2)c1OC.

What is the InChIKey of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one?

The InChIKey is RTWPYXCZZACFQG-WUKNDPDISA-N. The full InChI is InChI=1S/C36H32N6O3/c1-44-32-20-23(18-28-21-39-36(38)41-35(28)37)19-30(34(32)45-2)31(43)16-17-42-33(29-11-7-6-10-27(29)22-40-42)26-14-12-25(13-15-26)24-8-4-3-5-9-24/h3-17,19-22,33H,18H2,1-2H3,(H4,37,38,39,41)/b17-16+.

What are the key properties of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one?

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 596.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 23299828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).