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

C25H18F3N7O — CID 73331184

IUPAC4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18F3N7O/c1-14-4-5-15(24(36)34-17-8-6-16(7-9-17)25(26,27)28)11-19(14)35-22-18(3-2-10-29-22)20-21-23(32-12-30-20)33-13-31-21/h2-13H,1H3,(H,29,35)(H,34,36)(H,30,31,32,33)
InChIKeyQEJNTUKPRFPRBK-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.74
Rot. Bonds5

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

4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 73331184) has the molecular formula C25H18F3N7O and a molecular weight of 489.46 g/mol. Its IUPAC name is 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID73331184
Molecular FormulaC25H18F3N7O
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC Name4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18F3N7O/c1-14-4-5-15(24(36)34-17-8-6-16(7-9-17)25(26,27)28)11-19(14)35-22-18(3-2-10-29-22)20-21-23(32-12-30-20)33-13-31-21/h2-13H,1H3,(H,29,35)(H,34,36)(H,30,31,32,33)
InChIKeyQEJNTUKPRFPRBK-UHFFFAOYSA-N
XLogP5.74
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 73331184) is 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QEJNTUKPRFPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O/c1-14-4-5-15(24(36)34-17-8-6-16(7-9-17)25(26,27)28)11-19(14)35-22-18(3-2-10-29-22)20-21-23(32-12-30-20)33-13-31-21/h2-13H,1H3,(H,29,35)(H,34,36)(H,30,31,32,33).
What are the key properties of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 489.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 73331184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).