(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one

C32H30N6O5 — CID 23299822

About (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 23299822) has the molecular formula C32H30N6O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 23299822
• Molecular Formula: C32H30N6O5
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.23
• IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3C2c2ccc3c(c2)OCCO3)c1OC
• InChI: InChI=1S/C32H30N6O5/c1-40-28-15-19(13-22-17-35-32(34)37-31(22)33)14-24(30(28)41-2)25(39)9-10-38-29(23-6-4-3-5-21(23)18-36-38)20-7-8-26-27(16-20)43-12-11-42-26/h3-10,14-18,29H,11-13H2,1-2H3,(H4,33,34,35,37)/b10-9+
• InChIKey: ODJDQLRJAJJGDE-MDZDMXLPSA-N
• XLogP: 4.16
• TPSA: 147.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one (CID 23299822) is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3C2c2ccc3c(c2)OCCO3)c1OC.

What is the InChIKey of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one?

The InChIKey is ODJDQLRJAJJGDE-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H30N6O5/c1-40-28-15-19(13-22-17-35-32(34)37-31(22)33)14-24(30(28)41-2)25(39)9-10-38-29(23-6-4-3-5-21(23)18-36-38)20-7-8-26-27(16-20)43-12-11-42-26/h3-10,14-18,29H,11-13H2,1-2H3,(H4,33,34,35,37)/b10-9+.

What are the key properties of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one?

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 578.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 23299822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).