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

C32H33N9O4 — CID 25033604

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 25033604) has the molecular formula C32H33N9O4 and a molecular weight of 607.68 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-morpholin-4-ylpyrimidin-5-yl)-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-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 25033604
• Molecular Formula: C32H33N9O4
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.27
• IUPAC Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N3CCOCC3)nc2)c1OC
• InChI: InChI=1S/C32H33N9O4/c1-43-26-15-20(14-23-16-35-31(34)39-30(23)33)13-21(29(26)44-2)7-8-27(42)41-28(25-6-4-3-5-22(25)19-38-41)24-17-36-32(37-18-24)40-9-11-45-12-10-40/h3-8,13,15-19,28H,9-12,14H2,1-2H3,(H4,33,34,35,39)/b8-7+
• InChIKey: YTQNXENPQFRJGI-BQYQJAHWSA-N
• XLogP: 2.85
• TPSA: 167.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(2-morpholin-4-ylpyrimidin-5-yl)-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-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one (CID 25033604) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-morpholin-4-ylpyrimidin-5-yl)-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-(2-morpholin-4-ylpyrimidin-5-yl)-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-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N3CCOCC3)nc2)c1OC.

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

The InChIKey is YTQNXENPQFRJGI-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-43-26-15-20(14-23-16-35-31(34)39-30(23)33)13-21(29(26)44-2)7-8-27(42)41-28(25-6-4-3-5-22(25)19-38-41)24-17-36-32(37-18-24)40-9-11-45-12-10-40/h3-8,13,15-19,28H,9-12,14H2,1-2H3,(H4,33,34,35,39)/b8-7+.

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 607.68 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 25033604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).