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

C25H20ClN7O — CID 118720458

IUPAC4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)ccc1Cl
InChIInChI=1S/C25H20ClN7O/c1-14-5-7-17(32-25(34)16-6-8-19(26)15(2)10-16)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)
InChIKeyGHLGXWRGXAEXSW-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.68
Rot. Bonds5

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

4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 118720458) has the molecular formula C25H20ClN7O and a molecular weight of 469.94 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID118720458
Molecular FormulaC25H20ClN7O
Molecular Weight469.94 g/mol
Exact Mass469.14
IUPAC Name4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)ccc1Cl
InChIInChI=1S/C25H20ClN7O/c1-14-5-7-17(32-25(34)16-6-8-19(26)15(2)10-16)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)
InChIKeyGHLGXWRGXAEXSW-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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Related Compounds

4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 164905442
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
2-cyclopropyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-4-carboxamide
CID 164905409
4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen
CID 164905838
4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide
CID 164905667
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905495
4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331186
2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
CID 164905649
5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 169200027
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 139548472
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
CID 169200056
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
CID 130321737

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 118720458) is 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is Cc1cc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is GHLGXWRGXAEXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O/c1-14-5-7-17(32-25(34)16-6-8-19(26)15(2)10-16)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 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]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 4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 118720458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).