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

C24H18ClN7O — CID 118720459

IUPAC3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C24H18ClN7O/c1-14-7-8-17(31-24(33)15-4-2-5-16(25)10-15)11-19(14)32-22-18(6-3-9-26-22)20-21-23(29-12-27-20)30-13-28-21/h2-13H,1H3,(H,26,32)(H,31,33)(H,27,28,29,30)
InChIKeyLJXUQKGKTYYFSC-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.37
Rot. Bonds5

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

3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 118720459) has the molecular formula C24H18ClN7O and a molecular weight of 455.91 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID118720459
Molecular FormulaC24H18ClN7O
Molecular Weight455.91 g/mol
Exact Mass455.13
IUPAC Name3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C24H18ClN7O/c1-14-7-8-17(31-24(33)15-4-2-5-16(25)10-15)11-19(14)32-22-18(6-3-9-26-22)20-21-23(29-12-27-20)30-13-28-21/h2-13H,1H3,(H,26,32)(H,31,33)(H,27,28,29,30)
InChIKeyLJXUQKGKTYYFSC-UHFFFAOYSA-N
XLogP5.37
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 118720459) is 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is LJXUQKGKTYYFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7O/c1-14-7-8-17(31-24(33)15-4-2-5-16(25)10-15)11-19(14)32-22-18(6-3-9-26-22)20-21-23(29-12-27-20)30-13-28-21/h2-13H,1H3,(H,26,32)(H,31,33)(H,27,28,29,30).
What are the key properties of 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 455.91 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 118720459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).