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

C32H32N6O4 — CID 66573352

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 66573352) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 66573352
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1ccc(CC2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1
• InChI: InChI=1S/C32H32N6O4/c1-40-25-11-8-20(9-12-25)16-27-26-7-5-4-6-23(26)19-36-38(27)29(39)13-10-22-14-21(17-28(41-2)30(22)42-3)15-24-18-35-32(34)37-31(24)33/h4-14,17-19,27H,15-16H2,1-3H3,(H4,33,34,35,37)/b13-10+
• InChIKey: YPPPJDIZMTVBDP-JLHYYAGUSA-N
• XLogP: 4.43
• TPSA: 138.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.43
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)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one (CID 66573352) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one is COc1ccc(CC2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1.

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

The InChIKey is YPPPJDIZMTVBDP-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-40-25-11-8-20(9-12-25)16-27-26-7-5-4-6-23(26)19-36-38(27)29(39)13-10-22-14-21(17-28(41-2)30(22)42-3)15-24-18-35-32(34)37-31(24)33/h4-14,17-19,27H,15-16H2,1-3H3,(H4,33,34,35,37)/b13-10+.

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 564.65 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 66573352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).