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

C25H16F5N7O2 — CID 130321894

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cc1C(F)(F)F
InChIInChI=1S/C25H16F5N7O2/c1-39-17-7-4-12(9-14(17)25(28,29)30)24(38)36-16-6-5-15(26)20(18(16)27)37-22-13(3-2-8-31-22)19-21-23(34-10-32-19)35-11-33-21/h2-11H,1H3,(H,31,37)(H,36,38)(H,32,33,34,35)
InChIKeyAUXOMNWXLOWFGK-UHFFFAOYSA-N
MW541.44 g/mol
LogP5.72
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 130321894) has the molecular formula C25H16F5N7O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide
PubChem CID130321894
Molecular FormulaC25H16F5N7O2
Molecular Weight541.44 g/mol
Exact Mass541.13
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cc1C(F)(F)F
InChIInChI=1S/C25H16F5N7O2/c1-39-17-7-4-12(9-14(17)25(28,29)30)24(38)36-16-6-5-15(26)20(18(16)27)37-22-13(3-2-8-31-22)19-21-23(34-10-32-19)35-11-33-21/h2-11H,1H3,(H,31,37)(H,36,38)(H,32,33,34,35)
InChIKeyAUXOMNWXLOWFGK-UHFFFAOYSA-N
XLogP5.72
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide (CID 130321894) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cc1C(F)(F)F.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
The InChIKey is AUXOMNWXLOWFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N7O2/c1-39-17-7-4-12(9-14(17)25(28,29)30)24(38)36-16-6-5-15(26)20(18(16)27)37-22-13(3-2-8-31-22)19-21-23(34-10-32-19)35-11-33-21/h2-11H,1H3,(H,31,37)(H,36,38)(H,32,33,34,35).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 541.44 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).