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

C24H15F4N7O2 — CID 130321837

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

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 130321837) has the molecular formula C24H15F4N7O2 and a molecular weight of 509.42 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 130321837
• Molecular Formula: C24H15F4N7O2
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.12
• IUPAC Name: N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide
• SMILES: O=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H15F4N7O2/c25-17-7-6-14(10-18(17)35-23(36)13-3-1-4-15(9-13)37-24(26,27)28)34-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,34)(H,35,36)(H,30,31,32,33)
• InChIKey: VXSVIWBXWZKCPP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide (CID 130321837) is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide is O=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1cccc(OC(F)(F)F)c1.

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

The InChIKey is VXSVIWBXWZKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N7O2/c25-17-7-6-14(10-18(17)35-23(36)13-3-1-4-15(9-13)37-24(26,27)28)34-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,34)(H,35,36)(H,30,31,32,33).

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

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 509.42 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 130321837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).