3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile

C25H22N8O — CID 123209767

About 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 123209767) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile
• PubChem CID: 123209767
• Molecular Formula: C25H22N8O
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.19
• IUPAC Name: 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile
• SMILES: CNc1nc2cnc(-n3cnc4ccc(C#N)cc43)nc2n1CC1CCC(O)c2ccccc21
• InChI: InChI=1S/C25H22N8O/c1-27-24-30-20-12-28-25(33-14-29-19-8-6-15(11-26)10-21(19)33)31-23(20)32(24)13-16-7-9-22(34)18-5-3-2-4-17(16)18/h2-6,8,10,12,14,16,22,34H,7,9,13H2,1H3,(H,27,30)
• InChIKey: KDMHZJUBMZWMDE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile?

The IUPAC name of 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile (CID 123209767) is 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile?

The canonical SMILES for 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile is CNc1nc2cnc(-n3cnc4ccc(C#N)cc43)nc2n1CC1CCC(O)c2ccccc21.

What is the InChIKey of 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile?

The InChIKey is KDMHZJUBMZWMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-27-24-30-20-12-28-25(33-14-29-19-8-6-15(11-26)10-21(19)33)31-23(20)32(24)13-16-7-9-22(34)18-5-3-2-4-17(16)18/h2-6,8,10,12,14,16,22,34H,7,9,13H2,1H3,(H,27,30).

What are the key properties of 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile?

3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 450.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-8-(methylamino)purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 123209767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).