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

C25H18F3N7O2 — CID 130321776

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

N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130321776) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 130321776
• Molecular Formula: C25H18F3N7O2
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cc1NC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H18F3N7O2/c1-37-19-8-7-16(11-18(19)35-24(36)14-4-2-5-15(10-14)25(26,27)28)34-22-17(6-3-9-29-22)20-21-23(32-12-30-20)33-13-31-21/h2-13H,1H3,(H,29,34)(H,35,36)(H,30,31,32,33)
• InChIKey: BURNGGZCGPVDAK-UHFFFAOYSA-N
• XLogP: 5.44
• 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	505.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 130321776) is N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cc1NC(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is BURNGGZCGPVDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c1-37-19-8-7-16(11-18(19)35-24(36)14-4-2-5-15(10-14)25(26,27)28)34-22-17(6-3-9-29-22)20-21-23(32-12-30-20)33-13-31-21/h2-13H,1H3,(H,29,34)(H,35,36)(H,30,31,32,33).

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

N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).