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

C24H14Cl2F3N7O — CID 118720157

IUPAC4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C24H14Cl2F3N7O/c25-16-6-4-13(9-15(16)24(27,28)29)35-23(37)12-3-5-17(26)18(8-12)36-21-14(2-1-7-30-21)19-20-22(33-10-31-19)34-11-32-20/h1-11H,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyRDALVTOYVIWLPR-UHFFFAOYSA-N
MW544.32 g/mol
LogP6.74
Rot. Bonds5

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

4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 118720157) has the molecular formula C24H14Cl2F3N7O and a molecular weight of 544.32 g/mol. Its IUPAC name is 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID118720157
Molecular FormulaC24H14Cl2F3N7O
Molecular Weight544.32 g/mol
Exact Mass543.06
IUPAC Name4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C24H14Cl2F3N7O/c25-16-6-4-13(9-15(16)24(27,28)29)35-23(37)12-3-5-17(26)18(8-12)36-21-14(2-1-7-30-21)19-20-22(33-10-31-19)34-11-32-20/h1-11H,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyRDALVTOYVIWLPR-UHFFFAOYSA-N
XLogP6.74
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.32
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 118720157) is 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is RDALVTOYVIWLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3N7O/c25-16-6-4-13(9-15(16)24(27,28)29)35-23(37)12-3-5-17(26)18(8-12)36-21-14(2-1-7-30-21)19-20-22(33-10-31-19)34-11-32-20/h1-11H,(H,30,36)(H,35,37)(H,31,32,33,34).
What are the key properties of 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 544.32 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 118720157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).