9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one

C30H22FN9O2 — CID 59727043

About 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one (PubChem CID 59727043) has the molecular formula C30H22FN9O2 and a molecular weight of 559.57 g/mol. Its IUPAC name is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one.

Molecular Properties

• Compound Name: 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one
• PubChem CID: 59727043
• Molecular Formula: C30H22FN9O2
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.19
• IUPAC Name: 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one
• SMILES: O=c1n(Cc2ccc(-n3cncn3)cc2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2ccccc21
• InChI: InChI=1S/C30H22FN9O2/c31-20-7-10-23-25(13-20)38(18-34-23)29-33-14-26-28(36-29)40(24-11-12-42-27-4-2-1-3-22(24)27)30(41)37(26)15-19-5-8-21(9-6-19)39-17-32-16-35-39/h1-10,13-14,16-18,24H,11-12,15H2
• InChIKey: JNJUGNGYDITDGS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 110.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one?

The IUPAC name of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one (CID 59727043) is 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one.

What is the SMILES notation for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one?

The canonical SMILES for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one is O=c1n(Cc2ccc(-n3cncn3)cc2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2ccccc21.

What is the InChIKey of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one?

The InChIKey is JNJUGNGYDITDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN9O2/c31-20-7-10-23-25(13-20)38(18-34-23)29-33-14-26-28(36-29)40(24-11-12-42-27-4-2-1-3-22(24)27)30(41)37(26)15-19-5-8-21(9-6-19)39-17-32-16-35-39/h1-10,13-14,16-18,24H,11-12,15H2.

What are the key properties of 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one?

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one has a molecular weight of 559.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purin-8-one is sourced from PubChem (CID 59727043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).