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

C32H32N6O5 — CID 45272221

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 45272221) has the molecular formula C32H32N6O5 and a molecular weight of 580.65 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 45272221
• Molecular Formula: C32H32N6O5
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.24
• IUPAC Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(O)cc2)c1C(OC)OC
• InChI: InChI=1S/C32H32N6O5/c1-41-26-16-19(15-23-17-35-32(34)37-30(23)33)14-21(28(26)31(42-2)43-3)10-13-27(40)38-29(20-8-11-24(39)12-9-20)25-7-5-4-6-22(25)18-36-38/h4-14,16-18,29,31,39H,15H2,1-3H3,(H4,33,34,35,37)/b13-10+
• InChIKey: AHKNEUOMCVNXIT-JLHYYAGUSA-N
• XLogP: 4.22
• TPSA: 158.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one (CID 45272221) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-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-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(O)cc2)c1C(OC)OC.

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

The InChIKey is AHKNEUOMCVNXIT-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H32N6O5/c1-41-26-16-19(15-23-17-35-32(34)37-30(23)33)14-21(28(26)31(42-2)43-3)10-13-27(40)38-29(20-8-11-24(39)12-9-20)25-7-5-4-6-22(25)18-36-38/h4-14,16-18,29,31,39H,15H2,1-3H3,(H4,33,34,35,37)/b13-10+.

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 580.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 45272221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).