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

C24H15ClF3N7O — CID 73331464

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

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

4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 73331464) has the molecular formula C24H15ClF3N7O and a molecular weight of 509.88 g/mol. Its IUPAC name is 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID73331464
Molecular FormulaC24H15ClF3N7O
Molecular Weight509.88 g/mol
Exact Mass509.10
IUPAC Name4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H15ClF3N7O/c25-18-7-6-13(9-17(18)24(26,27)28)23(36)35-15-4-1-3-14(10-15)34-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,34)(H,35,36)(H,30,31,32,33)
InChIKeyVJCGQSIIVIDIRZ-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-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 73331464) is 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VJCGQSIIVIDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N7O/c25-18-7-6-13(9-17(18)24(26,27)28)23(36)35-15-4-1-3-14(10-15)34-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,34)(H,35,36)(H,30,31,32,33).
What are the key properties of 4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)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-N-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 73331464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).