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

C25H20ClN7O — CID 73331039

IUPACN-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)ccc1Cl
InChIInChI=1S/C25H20ClN7O/c1-14-5-6-16(25(34)32-17-7-8-19(26)15(2)10-17)11-20(14)33-23-18(4-3-9-27-23)21-22-24(30-12-28-21)31-13-29-22/h3-13H,1-2H3,(H,27,33)(H,32,34)(H,28,29,30,31)
InChIKeyCJHJDHMTGXCQIJ-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.68
Rot. Bonds5

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

N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73331039) has the molecular formula C25H20ClN7O and a molecular weight of 469.94 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73331039
Molecular FormulaC25H20ClN7O
Molecular Weight469.94 g/mol
Exact Mass469.14
IUPAC NameN-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)ccc1Cl
InChIInChI=1S/C25H20ClN7O/c1-14-5-6-16(25(34)32-17-7-8-19(26)15(2)10-17)11-20(14)33-23-18(4-3-9-27-23)21-22-24(30-12-28-21)31-13-29-22/h3-13H,1-2H3,(H,27,33)(H,32,34)(H,28,29,30,31)
InChIKeyCJHJDHMTGXCQIJ-UHFFFAOYSA-N
XLogP5.68
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73331039) is N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is CJHJDHMTGXCQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O/c1-14-5-6-16(25(34)32-17-7-8-19(26)15(2)10-17)11-20(14)33-23-18(4-3-9-27-23)21-22-24(30-12-28-21)31-13-29-22/h3-13H,1-2H3,(H,27,33)(H,32,34)(H,28,29,30,31).
What are the key properties of N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 469.94 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73331039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).