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

C25H17ClF3N7O — CID 73331324

IUPAC4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H17ClF3N7O/c1-13-4-6-15(35-24(37)14-5-7-18(26)17(9-14)25(27,28)29)10-19(13)36-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyQMMVAJULMXHTAH-UHFFFAOYSA-N
MW523.91 g/mol
LogP6.39
Rot. Bonds5

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

4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 73331324) has the molecular formula C25H17ClF3N7O and a molecular weight of 523.91 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID73331324
Molecular FormulaC25H17ClF3N7O
Molecular Weight523.91 g/mol
Exact Mass523.11
IUPAC Name4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H17ClF3N7O/c1-13-4-6-15(35-24(37)14-5-7-18(26)17(9-14)25(27,28)29)10-19(13)36-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyQMMVAJULMXHTAH-UHFFFAOYSA-N
XLogP6.39
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 56.39
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-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 73331324) is 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QMMVAJULMXHTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N7O/c1-13-4-6-15(35-24(37)14-5-7-18(26)17(9-14)25(27,28)29)10-19(13)36-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,36)(H,35,37)(H,31,32,33,34).
What are the key properties of 4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 523.91 g/mol, XLogP of 6.39, 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-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 73331324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).