6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one

C25H25ClN8O2 — CID 123948915

About 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one

6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one (PubChem CID 123948915) has the molecular formula C25H25ClN8O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one.

Molecular Properties

• Compound Name: 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one
• PubChem CID: 123948915
• Molecular Formula: C25H25ClN8O2
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.18
• IUPAC Name: 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one
• SMILES: CN(CC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1)c1ccccn1
• InChI: InChI=1S/C25H25ClN8O2/c1-31(20-5-2-3-12-28-20)13-4-6-21(35)32-14-11-19(15-32)34-24-22(23(27)29-16-30-24)33(25(34)36)18-9-7-17(26)8-10-18/h2-10,12,16,19H,11,13-15H2,1H3,(H2,27,29,30)
• InChIKey: XWLZHDOPOXATFF-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
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 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one (CID 123948915) is 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one.

What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one is CN(CC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1)c1ccccn1.

What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

The InChIKey is XWLZHDOPOXATFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O2/c1-31(20-5-2-3-12-28-20)13-4-6-21(35)32-14-11-19(15-32)34-24-22(23(27)29-16-30-24)33(25(34)36)18-9-7-17(26)8-10-18/h2-10,12,16,19H,11,13-15H2,1H3,(H2,27,29,30).

What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one has a molecular weight of 504.98 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one is sourced from PubChem (CID 123948915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).