[4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate

C31H30N6O7S — CID 54291052

About [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate

[4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate (PubChem CID 54291052) has the molecular formula C31H30N6O7S and a molecular weight of 630.68 g/mol. Its IUPAC name is [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate
• PubChem CID: 54291052
• Molecular Formula: C31H30N6O7S
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.19
• IUPAC Name: [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2c2ccc(COS(=O)(=O)O)cc2)c1OC
• InChI: InChI=1S/C31H30N6O7S/c1-42-26-15-20(14-24-16-34-31(33)36-30(24)32)13-22(29(26)43-2)11-12-27(38)37-28(25-6-4-3-5-23(25)17-35-37)21-9-7-19(8-10-21)18-44-45(39,40)41/h3-13,15-17,28H,14,18H2,1-2H3,(H,39,40,41)(H4,32,33,34,36)
• InChIKey: RXNSGQXLIAXNNE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 192.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate?

The IUPAC name of [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate (CID 54291052) is [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate.

What is the SMILES notation for [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate?

The canonical SMILES for [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate is COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2c2ccc(COS(=O)(=O)O)cc2)c1OC.

What is the InChIKey of [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate?

The InChIKey is RXNSGQXLIAXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O7S/c1-42-26-15-20(14-24-16-34-31(33)36-30(24)32)13-22(29(26)43-2)11-12-27(38)37-28(25-6-4-3-5-23(25)17-35-37)21-9-7-19(8-10-21)18-44-45(39,40)41/h3-13,15-17,28H,14,18H2,1-2H3,(H,39,40,41)(H4,32,33,34,36).

What are the key properties of [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate?

[4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate has a molecular weight of 630.68 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate is sourced from PubChem (CID 54291052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).