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

C30H28N6O3 — CID 70266244

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

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 70266244) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-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-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 70266244
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3[C@@H]2c2ccccc2)c1OC
• InChI: InChI=1S/C30H28N6O3/c1-38-26-16-19(14-22-17-33-30(32)35-29(22)31)15-24(28(26)39-2)25(37)12-13-36-27(20-8-4-3-5-9-20)23-11-7-6-10-21(23)18-34-36/h3-13,15-18,27H,14H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
• InChIKey: GRLAYXDIMYEYAE-QSRYBZNWSA-N
• XLogP: 4.38
• TPSA: 128.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.38
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-[(1S)-1-phenyl-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-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one (CID 70266244) is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-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-[(1S)-1-phenyl-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-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3[C@@H]2c2ccccc2)c1OC.

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

The InChIKey is GRLAYXDIMYEYAE-QSRYBZNWSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-38-26-16-19(14-22-17-33-30(32)35-29(22)31)15-24(28(26)39-2)25(37)12-13-36-27(20-8-4-3-5-9-20)23-11-7-6-10-21(23)18-34-36/h3-13,15-18,27H,14H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1.

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

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 520.59 g/mol, XLogP of 4.38, 8 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-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 70266244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).