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

C24H15ClF3N7O — CID 73330892

IUPAC4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C24H15ClF3N7O/c25-17-7-6-13(23(36)34-15-4-1-3-14(10-15)24(26,27)28)9-18(17)35-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,35)(H,34,36)(H,30,31,32,33)
InChIKeyKEWAGIYMGOBSQD-UHFFFAOYSA-N
MW509.88 g/mol
LogP6.08
Rot. Bonds5

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

4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 73330892) has the molecular formula C24H15ClF3N7O and a molecular weight of 509.88 g/mol. Its IUPAC name is 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID73330892
Molecular FormulaC24H15ClF3N7O
Molecular Weight509.88 g/mol
Exact Mass509.10
IUPAC Name4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C24H15ClF3N7O/c25-17-7-6-13(23(36)34-15-4-1-3-14(10-15)24(26,27)28)9-18(17)35-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,35)(H,34,36)(H,30,31,32,33)
InChIKeyKEWAGIYMGOBSQD-UHFFFAOYSA-N
XLogP6.08
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.88
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-N-[3-[2-cyclopropyl-5-[2-(methylamino)pyrimidin-4-yl]-1H-imidazol-4-yl]phenyl]acetamide
CID 44448747
CID 71450039
CID 71450039
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73057443
N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331037
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
US9738640, Example 1
CID 90479835
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-purin-6-yl)cyclopropanecarbonyl]amino]benzamide
CID 155532132
(2-chlorophenyl)-[6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]methanone
CID 155739023
(4-{9-(3-Chloro-phenyl)-2-[2-(3H-imidazol-4-yl)-ethylamino]-9H-purin-6-ylamino}-phenyl)-piperidin-1-yl-methanone
CID 24762178
2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-(4-oxo-1-adamantyl)-3H-imidazo[4,5-c]pyridine-6-carboxamide
CID 44436361
3-[[4-[4-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 44448748

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 73330892) is 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KEWAGIYMGOBSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N7O/c25-17-7-6-13(23(36)34-15-4-1-3-14(10-15)24(26,27)28)9-18(17)35-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,35)(H,34,36)(H,30,31,32,33).
What are the key properties of 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 509.88 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 73330892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).