5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile

C29H29N7O3 — CID 54552176

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

5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile (PubChem CID 54552176) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile
• PubChem CID: 54552176
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2CCC=CC#N)c1OC
• InChI: InChI=1S/C29H29N7O3/c1-38-25-16-19(15-22-17-33-29(32)35-28(22)31)14-20(27(25)39-2)11-12-26(37)36-24(10-4-3-7-13-30)23-9-6-5-8-21(23)18-34-36/h3,5-9,11-12,14,16-18,24H,4,10,15H2,1-2H3,(H4,31,32,33,35)
• InChIKey: ZKQUZABJPJFXKJ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 152.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile (CID 54552176) is 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile.

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

The canonical SMILES for 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile is COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2CCC=CC#N)c1OC.

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

The InChIKey is ZKQUZABJPJFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-38-25-16-19(15-22-17-33-29(32)35-28(22)31)14-20(27(25)39-2)11-12-26(37)36-24(10-4-3-7-13-30)23-9-6-5-8-21(23)18-34-36/h3,5-9,11-12,14,16-18,24H,4,10,15H2,1-2H3,(H4,31,32,33,35).

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

5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile has a molecular weight of 523.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 54552176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).