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

C23H14Cl3N7O — CID 73331040

IUPAC4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C23H14Cl3N7O/c24-15-6-4-13(9-17(15)26)32-23(34)12-3-5-16(25)18(8-12)33-21-14(2-1-7-27-21)19-20-22(30-10-28-19)31-11-29-20/h1-11H,(H,27,33)(H,32,34)(H,28,29,30,31)
InChIKeySMPZSQIXFODPDJ-UHFFFAOYSA-N
MW510.77 g/mol
LogP6.37
Rot. Bonds5

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

4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73331040) has the molecular formula C23H14Cl3N7O and a molecular weight of 510.77 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73331040
Molecular FormulaC23H14Cl3N7O
Molecular Weight510.77 g/mol
Exact Mass509.03
IUPAC Name4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C23H14Cl3N7O/c24-15-6-4-13(9-17(15)26)32-23(34)12-3-5-16(25)18(8-12)33-21-14(2-1-7-27-21)19-20-22(30-10-28-19)31-11-29-20/h1-11H,(H,27,33)(H,32,34)(H,28,29,30,31)
InChIKeySMPZSQIXFODPDJ-UHFFFAOYSA-N
XLogP6.37
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
US9738640, Example 1
CID 90479835
(4-{9-(3-Chloro-phenyl)-2-[2-(3H-imidazol-4-yl)-ethylamino]-9H-purin-6-ylamino}-phenyl)-piperidin-1-yl-methanone
CID 24762178
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-4-(1H-imidazol-2-yl)-benzamide
CID 11442772
3-[[4-[4-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 44448748
Azsmo-23
CID 1831449
7,8-Dichloro-2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3,4-dihydro-benzo[e][1,4]diazepin-5-one
CID 10094543
(3,4-dichlorophenyl)-[4-[[[6-(1H-imidazol-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10623145
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide
CID 21100920
N-[2-(3,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44231119
N-((4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)methyl)-4-chlorobenzamide
CID 45141621

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73331040) is 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is SMPZSQIXFODPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3N7O/c24-15-6-4-13(9-17(15)26)32-23(34)12-3-5-16(25)18(8-12)33-21-14(2-1-7-27-21)19-20-22(30-10-28-19)31-11-29-20/h1-11H,(H,27,33)(H,32,34)(H,28,29,30,31).
What are the key properties of 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 510.77 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dichlorophenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73331040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).