4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide

C27H21F3N10O — CID 11854876

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5nc[nH]c45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N10O/c1-15-3-4-17(7-21(15)38-26-31-5-6-40(26)24-22-23(33-12-32-22)34-13-35-24)25(41)37-19-8-18(27(28,29)30)9-20(10-19)39-11-16(2)36-14-39/h3-14H,1-2H3,(H,31,38)(H,37,41)(H,32,33,34,35)
InChIKeyUYXIKTOEWILDCC-UHFFFAOYSA-N
MW558.53 g/mol
LogP5.36
Rot. Bonds6

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide (PubChem CID 11854876) has the molecular formula C27H21F3N10O and a molecular weight of 558.53 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide
PubChem CID11854876
Molecular FormulaC27H21F3N10O
Molecular Weight558.53 g/mol
Exact Mass558.19
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5nc[nH]c45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N10O/c1-15-3-4-17(7-21(15)38-26-31-5-6-40(26)24-22-23(33-12-32-22)34-13-35-24)25(41)37-19-8-18(27(28,29)30)9-20(10-19)39-11-16(2)36-14-39/h3-14H,1-2H3,(H,31,38)(H,37,41)(H,32,33,34,35)
InChIKeyUYXIKTOEWILDCC-UHFFFAOYSA-N
XLogP5.36
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide (CID 11854876) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5nc[nH]c45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?
The InChIKey is UYXIKTOEWILDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N10O/c1-15-3-4-17(7-21(15)38-26-31-5-6-40(26)24-22-23(33-12-32-22)34-13-35-24)25(41)37-19-8-18(27(28,29)30)9-20(10-19)39-11-16(2)36-14-39/h3-14H,1-2H3,(H,31,38)(H,37,41)(H,32,33,34,35).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide has a molecular weight of 558.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 11854876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).