N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide

C26H25FN8O2 — CID 66802592

About N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide

N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (PubChem CID 66802592) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
• PubChem CID: 66802592
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
• SMILES: Cn1c(C(=O)NCc2cccc(F)c2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
• InChI: InChI=1S/C26H25FN8O2/c1-33-22-21(32-24(33)25(36)28-14-16-5-4-6-17(27)13-16)23(30-15-29-22)34-11-9-18(10-12-34)35-20-8-3-2-7-19(20)31-26(35)37/h2-8,13,15,18H,9-12,14H2,1H3,(H,28,36)(H,31,37)
• InChIKey: OGCZYGCNANCNOR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 113.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?

The IUPAC name of N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (CID 66802592) is N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is Cn1c(C(=O)NCc2cccc(F)c2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?

The InChIKey is OGCZYGCNANCNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-33-22-21(32-24(33)25(36)28-14-16-5-4-6-17(27)13-16)23(30-15-29-22)34-11-9-18(10-12-34)35-20-8-3-2-7-19(20)31-26(35)37/h2-8,13,15,18H,9-12,14H2,1H3,(H,28,36)(H,31,37).

What are the key properties of N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?

N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 66802592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).