N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C28H23F3N8O — CID 24742867

IUPACN-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H23F3N8O/c1-16-5-6-20(11-23(16)38-26-22(4-3-7-33-26)24-12-25(32)35-14-34-24)37-27(40)18-8-19(28(29,30)31)10-21(9-18)39-13-17(2)36-15-39/h3-15H,1-2H3,(H,33,38)(H,37,40)(H2,32,34,35)
InChIKeyTWKNFHDNZFAITE-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.94
Rot. Bonds6

About N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 24742867) has the molecular formula C28H23F3N8O and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID24742867
Molecular FormulaC28H23F3N8O
Molecular Weight544.54 g/mol
Exact Mass544.19
IUPAC NameN-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H23F3N8O/c1-16-5-6-20(11-23(16)38-26-22(4-3-7-33-26)24-12-25(32)35-14-34-24)37-27(40)18-8-19(28(29,30)31)10-21(9-18)39-13-17(2)36-15-39/h3-15H,1-2H3,(H,33,38)(H,37,40)(H2,32,34,35)
InChIKeyTWKNFHDNZFAITE-UHFFFAOYSA-N
XLogP5.94
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11411029
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 156806531
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 162621585
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
CID 174645654

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 24742867) is N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is TWKNFHDNZFAITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O/c1-16-5-6-20(11-23(16)38-26-22(4-3-7-33-26)24-12-25(32)35-14-34-24)37-27(40)18-8-19(28(29,30)31)10-21(9-18)39-13-17(2)36-15-39/h3-15H,1-2H3,(H,33,38)(H,37,40)(H2,32,34,35).
What are the key properties of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 544.54 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24742867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).