N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide

C25H14F7N7O — CID 130321737

About N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide (PubChem CID 130321737) has the molecular formula C25H14F7N7O and a molecular weight of 561.42 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
• PubChem CID: 130321737
• Molecular Formula: C25H14F7N7O
• Molecular Weight: 561.42 g/mol
• Exact Mass: 561.11
• IUPAC Name: N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H14F7N7O/c26-17-6-4-13(38-21-14(2-1-7-33-21)19-20-22(36-10-34-19)37-11-35-20)9-18(17)39-23(40)12-3-5-15(24(27,28)29)16(8-12)25(30,31)32/h1-11H,(H,33,38)(H,39,40)(H,34,35,36,37)
• InChIKey: VLGFSUOAVDGTTG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide (CID 130321737) is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide is O=C(Nc1cc(Nc2ncccc2-c2ncnc3nc[nH]c23)ccc1F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1.

What is the InChIKey of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?

The InChIKey is VLGFSUOAVDGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F7N7O/c26-17-6-4-13(38-21-14(2-1-7-33-21)19-20-22(36-10-34-19)37-11-35-20)9-18(17)39-23(40)12-3-5-15(24(27,28)29)16(8-12)25(30,31)32/h1-11H,(H,33,38)(H,39,40)(H,34,35,36,37).

What are the key properties of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide?

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide has a molecular weight of 561.42 g/mol, XLogP of 6.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 130321737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).