N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide

C25H17F4N7O3 — CID 130321819

About N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide (PubChem CID 130321819) has the molecular formula C25H17F4N7O3 and a molecular weight of 539.45 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide
• PubChem CID: 130321819
• Molecular Formula: C25H17F4N7O3
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide
• SMILES: COc1cc(OC(F)(F)F)cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)c1
• InChI: InChI=1S/C25H17F4N7O3/c1-38-15-7-13(8-16(10-15)39-25(27,28)29)24(37)36-19-9-14(4-5-18(19)26)35-22-17(3-2-6-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,35)(H,36,37)(H,31,32,33,34)
• InChIKey: YQLILWGTSASSGZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide?

The IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide (CID 130321819) is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide is COc1cc(OC(F)(F)F)cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)c1.

What is the InChIKey of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide?

The InChIKey is YQLILWGTSASSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O3/c1-38-15-7-13(8-16(10-15)39-25(27,28)29)24(37)36-19-9-14(4-5-18(19)26)35-22-17(3-2-6-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,35)(H,36,37)(H,31,32,33,34).

What are the key properties of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide?

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide has a molecular weight of 539.45 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 130321819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).