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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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).