N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

C28H29F3N8O2 — CID 11519761

IUPACN-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2ccnc2Nc2cc(NC(=O)c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C28H29F3N8O2/c1-18-3-6-21(14-23(18)37-27-33-7-8-39(27)25-15-24(32-2)34-17-35-25)36-26(40)19-4-5-20(22(13-19)28(29,30)31)16-38-9-11-41-12-10-38/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,33,37)(H,36,40)(H,32,34,35)
InChIKeyWRSSDDJSIATSCP-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.86
Rot. Bonds8

About N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 11519761) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID11519761
Molecular FormulaC28H29F3N8O2
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC NameN-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2ccnc2Nc2cc(NC(=O)c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C28H29F3N8O2/c1-18-3-6-21(14-23(18)37-27-33-7-8-39(27)25-15-24(32-2)34-17-35-25)36-26(40)19-4-5-20(22(13-19)28(29,30)31)16-38-9-11-41-12-10-38/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,33,37)(H,36,40)(H,32,34,35)
InChIKeyWRSSDDJSIATSCP-UHFFFAOYSA-N
XLogP4.86
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Nilotinib
CID 644241
Bafetinib
CID 11387605
Radotinib
CID 16063245
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
CID 24963046
Nilotinib Hydrochloride Anhydrous
CID 16006490
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
Aminopyrimidine amide, 13e
CID 16118605

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 11519761) is N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is CNc1cc(-n2ccnc2Nc2cc(NC(=O)c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is WRSSDDJSIATSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-18-3-6-21(14-23(18)37-27-33-7-8-39(27)25-15-24(32-2)34-17-35-25)36-26(40)19-4-5-20(22(13-19)28(29,30)31)16-38-9-11-41-12-10-38/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,33,37)(H,36,40)(H,32,34,35).
What are the key properties of N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 566.59 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11519761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).