8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C35H33Cl2N11O4 — CID 5018439

About 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 5018439) has the molecular formula C35H33Cl2N11O4 and a molecular weight of 742.63 g/mol. Its IUPAC name is 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 5018439
• Molecular Formula: C35H33Cl2N11O4
• Molecular Weight: 742.63 g/mol
• Exact Mass: 741.21
• IUPAC Name: 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H33Cl2N11O4/c1-45-29-28(30(49)46(2)35(45)50)48(20-22-12-13-23(36)18-25(22)37)34(40-29)52-26-14-11-21(17-27(26)51-3)19-38-44-32-41-31(39-24-9-5-4-6-10-24)42-33(43-32)47-15-7-8-16-47/h4-6,9-14,17-19H,7-8,15-16,20H2,1-3H3,(H2,39,41,42,43,44)
• InChIKey: JTIHZQIJKPSFPK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 5018439) is 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is JTIHZQIJKPSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N11O4/c1-45-29-28(30(49)46(2)35(45)50)48(20-22-12-13-23(36)18-25(22)37)34(40-29)52-26-14-11-21(17-27(26)51-3)19-38-44-32-41-31(39-24-9-5-4-6-10-24)42-33(43-32)47-15-7-8-16-47/h4-6,9-14,17-19H,7-8,15-16,20H2,1-3H3,(H2,39,41,42,43,44).

What are the key properties of 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 742.63 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5018439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).