N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide

C26H24F3N9O2 — CID 129140189

About N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide

N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide (PubChem CID 129140189) has the molecular formula C26H24F3N9O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide
• PubChem CID: 129140189
• Molecular Formula: C26H24F3N9O2
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.20
• IUPAC Name: N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide
• SMILES: CN(C)C(=O)CNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
• InChI: InChI=1S/C26H24F3N9O2/c1-36(2)20(39)12-32-21-17(5-4-10-30-21)22-31-11-18-24(35-22)38(25(40)33-18)13-15-6-8-16(9-7-15)23-34-19(14-37(23)3)26(27,28)29/h4-11,14H,12-13H2,1-3H3,(H,30,32)(H,33,40)
• InChIKey: PIHWRSCBISTPMN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide?

The IUPAC name of N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide (CID 129140189) is N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide.

What is the SMILES notation for N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide?

The canonical SMILES for N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide is CN(C)C(=O)CNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.

What is the InChIKey of N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide?

The InChIKey is PIHWRSCBISTPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9O2/c1-36(2)20(39)12-32-21-17(5-4-10-30-21)22-31-11-18-24(35-22)38(25(40)33-18)13-15-6-8-16(9-7-15)23-34-19(14-37(23)3)26(27,28)29/h4-11,14H,12-13H2,1-3H3,(H,30,32)(H,33,40).

What are the key properties of N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide?

N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide has a molecular weight of 551.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[3-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]-2-pyridinyl]amino]acetamide is sourced from PubChem (CID 129140189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).