N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide

C29H24F3N5O2 — CID 118706746

IUPACN-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3c(ccn3C)n2)cc1
InChIInChI=1S/C29H24F3N5O2/c1-17-5-4-6-18(2)24(17)35-27(38)20-7-11-21(12-8-20)33-28-34-23-15-16-37(3)26(23)25(36-28)19-9-13-22(14-10-19)39-29(30,31)32/h4-16H,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyJLULXWLBFCFGJY-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.15
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706746) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
PubChem CID118706746
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3c(ccn3C)n2)cc1
InChIInChI=1S/C29H24F3N5O2/c1-17-5-4-6-18(2)24(17)35-27(38)20-7-11-21(12-8-20)33-28-34-23-15-16-37(3)26(23)25(36-28)19-9-13-22(14-10-19)39-29(30,31)32/h4-16H,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyJLULXWLBFCFGJY-UHFFFAOYSA-N
XLogP7.15
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706746) is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3c(ccn3C)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is JLULXWLBFCFGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-17-5-4-6-18(2)24(17)35-27(38)20-7-11-21(12-8-20)33-28-34-23-15-16-37(3)26(23)25(36-28)19-9-13-22(14-10-19)39-29(30,31)32/h4-16H,1-3H3,(H,35,38)(H,33,34,36).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 531.54 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).