5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile

C25H20F3N9O — CID 170931996

About 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile

5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile (PubChem CID 170931996) has the molecular formula C25H20F3N9O and a molecular weight of 519.49 g/mol. Its IUPAC name is 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile
• PubChem CID: 170931996
• Molecular Formula: C25H20F3N9O
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.17
• IUPAC Name: 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile
• SMILES: [H]/N=c1\n(C)c2cnc(-c3ccc(C#N)nc3OC)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C25H20F3N9O/c1-35-13-19(25(26,27)28)33-21(35)15-6-4-14(5-7-15)12-37-22-18(36(2)24(37)30)11-31-20(34-22)17-9-8-16(10-29)32-23(17)38-3/h4-9,11,13,30H,12H2,1-3H3/b30-24+
• InChIKey: HQXKLDWKZMPDTL-BGABXYSRSA-N
• XLogP: 3.66
• TPSA: 123.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?

The IUPAC name of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile (CID 170931996) is 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile.

What is the SMILES notation for 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?

The canonical SMILES for 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile is [H]/N=c1\n(C)c2cnc(-c3ccc(C#N)nc3OC)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?

The InChIKey is HQXKLDWKZMPDTL-BGABXYSRSA-N. The full InChI is InChI=1S/C25H20F3N9O/c1-35-13-19(25(26,27)28)33-21(35)15-6-4-14(5-7-15)12-37-22-18(36(2)24(37)30)11-31-20(34-22)17-9-8-16(10-29)32-23(17)38-3/h4-9,11,13,30H,12H2,1-3H3/b30-24+.

What are the key properties of 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile?

5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile has a molecular weight of 519.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 170931996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).